2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid

C15H14FNO2 — CID 113319749

IUPAC2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
SMILESCc1cccc(CNc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C15H14FNO2/c1-10-3-2-4-11(7-10)9-17-12-5-6-13(15(18)19)14(16)8-12/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyWLHXQRYQQWPCRU-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.44
Rot. Bonds4

About 2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid

2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid (PubChem CID 113319749) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
PubChem CID113319749
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Name2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
SMILESCc1cccc(CNc2ccc(C(=O)O)c(F)c2)c1
InChIInChI=1S/C15H14FNO2/c1-10-3-2-4-11(7-10)9-17-12-5-6-13(15(18)19)14(16)8-12/h2-8,17H,9H2,1H3,(H,18,19)
InChIKeyWLHXQRYQQWPCRU-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

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Related Compounds

2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
CID 43737084
4-[(3-ethylanilino)methyl]-2-fluorobenzoic acid
CID 106699642
2-fluoro-4-N-[(3-methylphenyl)methyl]benzene-1,4-diamine
CID 115123885
2-bromo-3-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 107539980
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
2-fluoro-4-[[3-(4-methylphenyl)phenyl]methylamino]benzamide
CID 100629563
2-fluoro-4-[[3-(methoxymethyl)anilino]methyl]benzoic acid
CID 106699900
2-(3,4-difluoroanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 108997018
4-[(3-methylphenyl)methylamino]pyridine-2-carboxylic acid
CID 54944792
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
6-methyl-2-[(3-methylphenyl)methylamino]pyridine-3-carboxylic acid
CID 25109943
2-chloro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 55152051

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid (CID 113319749) is 2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid is Cc1cccc(CNc2ccc(C(=O)O)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid?
The InChIKey is WLHXQRYQQWPCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2/c1-10-3-2-4-11(7-10)9-17-12-5-6-13(15(18)19)14(16)8-12/h2-8,17H,9H2,1H3,(H,18,19).
What are the key properties of 2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid?
2-fluoro-4-[(3-methylphenyl)methylamino]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 2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 113319749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).