2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid

C15H12ClF2NO2 — CID 115526263

IUPAC2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2cccc(C(F)F)c2)ccc1Cl
InChIInChI=1S/C15H12ClF2NO2/c16-13-5-4-11(7-12(13)15(20)21)19-8-9-2-1-3-10(6-9)14(17)18/h1-7,14,19H,8H2,(H,20,21)
InChIKeyXURGZJBUQNPUTL-UHFFFAOYSA-N
MW311.72 g/mol
LogP4.59
Rot. Bonds5

About 2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid

2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid (PubChem CID 115526263) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is 2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
PubChem CID115526263
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC Name2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2cccc(C(F)F)c2)ccc1Cl
InChIInChI=1S/C15H12ClF2NO2/c16-13-5-4-11(7-12(13)15(20)21)19-8-9-2-1-3-10(6-9)14(17)18/h1-7,14,19H,8H2,(H,20,21)
InChIKeyXURGZJBUQNPUTL-UHFFFAOYSA-N
XLogP4.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526100
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
3-[[3-(difluoromethyl)phenyl]methylamino]benzamide
CID 115526018
3-[[3-(difluoromethyl)phenyl]methylamino]-2-methylbenzoic acid
CID 115526266
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
4-[(3-chlorophenyl)methylamino]phthalic acid
CID 67019673
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]benzamide
CID 115523744
2-chloro-5-[(3-methoxy-2-methylpropyl)amino]benzoic acid
CID 116501087

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid (CID 115526263) is 2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid is O=C(O)c1cc(NCc2cccc(C(F)F)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid?
The InChIKey is XURGZJBUQNPUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c16-13-5-4-11(7-12(13)15(20)21)19-8-9-2-1-3-10(6-9)14(17)18/h1-7,14,19H,8H2,(H,20,21).
What are the key properties of 2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid?
2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid has a molecular weight of 311.72 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 115526263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).