4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid

C16H16FNO2 — CID 62121477

IUPAC4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(C)Cc1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-11-8-13(16(19)20)6-7-15(11)18(2)10-12-4-3-5-14(17)9-12/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyVGEUAFMONFAFLO-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.47
Rot. Bonds4

About 4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid

4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid (PubChem CID 62121477) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
PubChem CID62121477
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(C)Cc1cccc(F)c1
InChIInChI=1S/C16H16FNO2/c1-11-8-13(16(19)20)6-7-15(11)18(2)10-12-4-3-5-14(17)9-12/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyVGEUAFMONFAFLO-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid
CID 62120793
4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485468
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50767070
1-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 60650449
1-(4-chlorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 60650420
3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 82800905
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
CID 62122006
2-[(3-fluorophenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 62703512
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid (CID 62121477) is 4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N(C)Cc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid?
The InChIKey is VGEUAFMONFAFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11-8-13(16(19)20)6-7-15(11)18(2)10-12-4-3-5-14(17)9-12/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid?
4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 62121477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).