DJL

(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium

Created:2012-08-16
Last modified:  2012-09-28

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Chemical Details

Formal Charge1
Atom Count35
Chiral Atom Count1
Bond Count36
Aromatic Bond Count12
2D diagram of DJL

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Chemical Component Summary

Name(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
Systematic Name (OpenEye OEToolkits)[(1R)-1-(4-chloranyl-2-fluoranyl-3-phenoxy-phenyl)propyl]azanium
FormulaC15 H16 Cl F N O
Molecular Weight280.745
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc2ccc(c(F)c2Oc1ccccc1)C([NH3+])CC
SMILESCACTVS3.370CC[CH]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
SMILESOpenEye OEToolkits1.7.6CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]
Canonical SMILESCACTVS3.370 CC[C@@H]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]
InChIInChI1.03 InChI=1S/C15H15ClFNO/c1-2-13(18)11-8-9-12(16)15(14(11)17)19-10-6-4-3-5-7-10/h3-9,13H,2,18H2,1H3/p+1/t13-/m1/s1
InChIKeyInChI1.03 QGNCSBUPDDCXSH-CYBMUJFWSA-O

Related Resource References

Resource NameReference
PubChem 60196222