3-[(4-fluoro-3-methylanilino)methyl]benzoic acid

C15H14FNO2 — CID 103249430

IUPAC3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
SMILESCc1cc(NCc2cccc(C(=O)O)c2)ccc1F
InChIInChI=1S/C15H14FNO2/c1-10-7-13(5-6-14(10)16)17-9-11-3-2-4-12(8-11)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyXKSXCNWIHBONLD-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.44
Rot. Bonds4

About 3-[(4-fluoro-3-methylanilino)methyl]benzoic acid

3-[(4-fluoro-3-methylanilino)methyl]benzoic acid (PubChem CID 103249430) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-[(4-fluoro-3-methylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
PubChem CID103249430
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Name3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
SMILESCc1cc(NCc2cccc(C(=O)O)c2)ccc1F
InChIInChI=1S/C15H14FNO2/c1-10-7-13(5-6-14(10)16)17-9-11-3-2-4-12(8-11)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyXKSXCNWIHBONLD-UHFFFAOYSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(4-fluoro-3-methylanilino)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249428
3-[(4-fluoro-3-methylphenyl)carbamoyl]benzoic acid
CID 62812413
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43321816
2-[2-[(4-fluoro-3-methylanilino)methyl]phenyl]acetic acid
CID 115461942

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3-methylanilino)methyl]benzoic acid?
The IUPAC name of 3-[(4-fluoro-3-methylanilino)methyl]benzoic acid (CID 103249430) is 3-[(4-fluoro-3-methylanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-fluoro-3-methylanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(4-fluoro-3-methylanilino)methyl]benzoic acid is Cc1cc(NCc2cccc(C(=O)O)c2)ccc1F.
What is the InChIKey of 3-[(4-fluoro-3-methylanilino)methyl]benzoic acid?
The InChIKey is XKSXCNWIHBONLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2/c1-10-7-13(5-6-14(10)16)17-9-11-3-2-4-12(8-11)15(18)19/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 3-[(4-fluoro-3-methylanilino)methyl]benzoic acid?
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid has a molecular weight of 259.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3-methylanilino)methyl]benzoic acid is sourced from PubChem (CID 103249430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).