4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid

C14H11ClFNO2 — CID 17058963

IUPAC4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NCc2ccc(F)cc2)c1
InChIInChI=1S/C14H11ClFNO2/c15-12-6-3-10(14(18)19)7-13(12)17-8-9-1-4-11(16)5-2-9/h1-7,17H,8H2,(H,18,19)
InChIKeyLDXUCTSBORLLQI-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.79
Rot. Bonds4

About 4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid

4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid (PubChem CID 17058963) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is 4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
PubChem CID17058963
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Name4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NCc2ccc(F)cc2)c1
InChIInChI=1S/C14H11ClFNO2/c15-12-6-3-10(14(18)19)7-13(12)17-8-9-1-4-11(16)5-2-9/h1-7,17H,8H2,(H,18,19)
InChIKeyLDXUCTSBORLLQI-UHFFFAOYSA-N
XLogP3.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
4-chloro-3-[(4-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43738722
4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
CID 55049785
4-chloro-3-(pyridin-4-ylmethylamino)benzoic acid
CID 6471733
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
4-[(4-fluoro-2-iodoanilino)methyl]benzoic acid
CID 79769454
2-chloro-6-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710779
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
4-chloro-3-[(3-chloro-4-fluorophenyl)methylamino]-N-methylbenzamide
CID 81147765
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid (CID 17058963) is 4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid is O=C(O)c1ccc(Cl)c(NCc2ccc(F)cc2)c1.
What is the InChIKey of 4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid?
The InChIKey is LDXUCTSBORLLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c15-12-6-3-10(14(18)19)7-13(12)17-8-9-1-4-11(16)5-2-9/h1-7,17H,8H2,(H,18,19).
What are the key properties of 4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid?
4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid has a molecular weight of 279.70 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-fluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 17058963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).