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

C15H11ClFNO3 — CID 62532100

IUPAC3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C15H11ClFNO3/c16-12-6-9(4-5-13(12)17)8-18-14(19)10-2-1-3-11(7-10)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyKEZOCFDQMPRAGT-UHFFFAOYSA-N
MW307.71 g/mol
LogP3.11
Rot. Bonds4

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

3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid (PubChem CID 62532100) has the molecular formula C15H11ClFNO3 and a molecular weight of 307.71 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid
PubChem CID62532100
Molecular FormulaC15H11ClFNO3
Molecular Weight307.71 g/mol
Exact Mass307.04
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C15H11ClFNO3/c16-12-6-9(4-5-13(12)17)8-18-14(19)10-2-1-3-11(7-10)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyKEZOCFDQMPRAGT-UHFFFAOYSA-N
XLogP3.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
4-(aminomethyl)-N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62537954
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-fluorobenzamide
CID 103707226
N-[(3-chloro-4-fluorophenyl)methyl]-4-fluoro-3-sulfanylbenzamide
CID 107028470
N-[[4-(aminomethyl)phenyl]methyl]-3-chloro-4-fluorobenzamide
CID 82880028
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
N-[(3-chloro-4-fluorophenyl)methyl]-2-fluoropyridine-4-carboxamide
CID 62537287
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxybenzamide
CID 107075151
N-[(3-chloro-4-fluorophenyl)methyl]-5-iodothiophene-3-carboxamide
CID 78948526
3-chloro-4-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107231671
3-chloro-4-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115731912

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid (CID 62532100) is 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid is O=C(O)c1cccc(C(=O)NCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid?
The InChIKey is KEZOCFDQMPRAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO3/c16-12-6-9(4-5-13(12)17)8-18-14(19)10-2-1-3-11(7-10)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid?
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid has a molecular weight of 307.71 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid is sourced from PubChem (CID 62532100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).