4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid

C15H14FNO2 — CID 62120793

IUPAC4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(C)c1cccc(F)c1
InChIInChI=1S/C15H14FNO2/c1-10-8-11(15(18)19)6-7-14(10)17(2)13-5-3-4-12(16)9-13/h3-9H,1-2H3,(H,18,19)
InChIKeyVNRNBGWLOHXWMB-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.60
Rot. Bonds3

About 4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid

4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid (PubChem CID 62120793) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is 4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid
PubChem CID62120793
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Name4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(C)c1cccc(F)c1
InChIInChI=1S/C15H14FNO2/c1-10-8-11(15(18)19)6-7-14(10)17(2)13-5-3-4-12(16)9-13/h3-9H,1-2H3,(H,18,19)
InChIKeyVNRNBGWLOHXWMB-UHFFFAOYSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-fluoro-N-methylanilino)methyl]-3-methylbenzoic acid
CID 114485468
4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
CID 62121477
5-bromo-2-(3-fluoro-N-methylanilino)benzoic acid
CID 114895693
2-chloro-6-(3-fluoro-N-methylanilino)benzoic acid
CID 55091087
4-(4-bromo-N,2-dimethylanilino)benzoic acid
CID 117029334
3-(N,3,4-trimethylanilino)benzoic acid
CID 117029291
3-[3-fluoro-4-(3-fluoro-N-methylanilino)phenyl]prop-2-enoic acid
CID 76930880
3-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzoic acid
CID 63983852
4-(2-aminobutyl)-N-(3-fluorophenyl)-N,2-dimethylaniline
CID 63817754
3-(N,4-dimethylanilino)benzoic acid
CID 102822798
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
4-[2,2-dimethylpropyl(methyl)amino]-3-methylbenzoic acid
CID 62122006

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid?
The IUPAC name of 4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid (CID 62120793) is 4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid?
The canonical SMILES for 4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N(C)c1cccc(F)c1.
What is the InChIKey of 4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid?
The InChIKey is VNRNBGWLOHXWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2/c1-10-8-11(15(18)19)6-7-14(10)17(2)13-5-3-4-12(16)9-13/h3-9H,1-2H3,(H,18,19).
What are the key properties of 4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid?
4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid has a molecular weight of 259.28 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid is sourced from PubChem (CID 62120793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).