JTN

1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid

Created:2019-03-27
Last modified:  2019-09-11

Find related ligands:

Chemical Details

Formal Charge0
Atom Count32
Chiral Atom Count0
Bond Count34
Aromatic Bond Count12
2D diagram of JTN

Chemical Component Summary

Name1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)1-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]cyclopropane-1-carboxylic acid
FormulaC16 H11 Cl2 F O2
Molecular Weight325.162
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc(Cl)c3
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1C2(CC2)C(=O)O)F)c3cc(cc(c3)Cl)Cl
Canonical SMILESCACTVS3.385 OC(=O)C1(CC1)c2ccc(c(F)c2)c3cc(Cl)cc(Cl)c3
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(c(cc1C2(CC2)C(=O)O)F)c3cc(cc(c3)Cl)Cl
InChIInChI1.03 InChI=1S/C16H11Cl2FO2/c17-11-5-9(6-12(18)8-11)13-2-1-10(7-14(13)19)16(3-4-16)15(20)21/h1-2,5-8H,3-4H2,(H,20,21)
InChIKeyInChI1.03 DFJGLZRYGZSQOR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 11674243