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

C14H11ClFNO2 — CID 62531732

IUPAC4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H11ClFNO2/c15-12-7-9(1-6-13(12)16)8-17-11-4-2-10(3-5-11)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyQOLHJMDSXPLVCA-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.79
Rot. Bonds4

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

4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid (PubChem CID 62531732) has the molecular formula C14H11ClFNO2 and a molecular weight of 279.70 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
PubChem CID62531732
Molecular FormulaC14H11ClFNO2
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Name4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C14H11ClFNO2/c15-12-7-9(1-6-13(12)16)8-17-11-4-2-10(3-5-11)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyQOLHJMDSXPLVCA-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-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81143930
4-[(3-chloro-4-fluorophenyl)methyl]benzoic acid
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3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-4-fluorobenzoic acid
CID 106468572
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
CID 107678285
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid
CID 62532100
2-anilino-N-[(3-chloro-4-fluorophenyl)methyl]acetamide
CID 62538297
2-[(3-chloro-4-fluorophenyl)methylamino]-3-fluorobenzoic acid
CID 62649558
N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 133282763
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid (CID 62531732) is 4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid is O=C(O)c1ccc(NCc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid?
The InChIKey is QOLHJMDSXPLVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2/c15-12-7-9(1-6-13(12)16)8-17-11-4-2-10(3-5-11)14(18)19/h1-7,17H,8H2,(H,18,19).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid?
4-[(3-chloro-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-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 62531732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).