2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid

C14H10ClF2NO2 — CID 106528384

IUPAC2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2cc(F)cc(F)c2)ccc1Cl
InChIInChI=1S/C14H10ClF2NO2/c15-13-2-1-11(6-12(13)14(19)20)18-7-8-3-9(16)5-10(17)4-8/h1-6,18H,7H2,(H,19,20)
InChIKeyMCSKUILYAPLHRB-UHFFFAOYSA-N
MW297.69 g/mol
LogP3.93
Rot. Bonds4

About 2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid

2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid (PubChem CID 106528384) has the molecular formula C14H10ClF2NO2 and a molecular weight of 297.69 g/mol. Its IUPAC name is 2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
PubChem CID106528384
Molecular FormulaC14H10ClF2NO2
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1cc(NCc2cc(F)cc(F)c2)ccc1Cl
InChIInChI=1S/C14H10ClF2NO2/c15-13-2-1-11(6-12(13)14(19)20)18-7-8-3-9(16)5-10(17)4-8/h1-6,18H,7H2,(H,19,20)
InChIKeyMCSKUILYAPLHRB-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051
2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526263
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid
CID 107730669
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059408
2-chloro-5-(1H-pyrrol-2-ylmethylamino)benzoic acid
CID 62329578
2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid
CID 6502002
2-fluoro-5-(1H-pyrrol-3-ylmethylamino)benzoic acid
CID 66410049

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid (CID 106528384) is 2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid is O=C(O)c1cc(NCc2cc(F)cc(F)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid?
The InChIKey is MCSKUILYAPLHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO2/c15-13-2-1-11(6-12(13)14(19)20)18-7-8-3-9(16)5-10(17)4-8/h1-6,18H,7H2,(H,19,20).
What are the key properties of 2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid?
2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid has a molecular weight of 297.69 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 106528384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).