44B

1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL

Created:	2003-07-18
Last modified:	2011-06-04

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1 entries where 44B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	30
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	6

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Chemical Component Summary
Name	1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL
Systematic Name (OpenEye OEToolkits)	1,1,1,3,3,3-hexafluoro-2-[4-(2,2,2-trifluoroethylamino)phenyl]propan-2-ol
Formula	C₁₁ H₈ F₉ N O
Molecular Weight	341.173
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)C(O)(c1ccc(NCC(F)(F)F)cc1)C(F)(F)F
SMILES	CACTVS	3.341	OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)NCC(F)(F)F
Canonical SMILES	CACTVS	3.341	OC(c1ccc(NCC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)NCC(F)(F)F
InChI	InChI	1.03	InChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2
InChIKey	InChI	1.03	VHDRSZOHKKZOQF-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB07082
Name	1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL
Groups	experimental
Synonyms	1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL)AMINO]PHENYL}PROPAN-2-OL

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Oxysterols receptor LXR-beta	MSSPTTSSLDTPLPGNGPPQPGAPSSSPTVKEEGPEPWPGGPDPDVPGTD...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682