4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid

C15H13F2NO2 — CID 107935659

IUPAC4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid
SMILESCc1ccc(N(C)c2ccc(C(=O)O)c(F)c2F)cc1
InChIInChI=1S/C15H13F2NO2/c1-9-3-5-10(6-4-9)18(2)12-8-7-11(15(19)20)13(16)14(12)17/h3-8H,1-2H3,(H,19,20)
InChIKeyWVSIIBQOFQRFAN-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.74
Rot. Bonds3

About 4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid

4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid (PubChem CID 107935659) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is 4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid
PubChem CID107935659
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid
SMILESCc1ccc(N(C)c2ccc(C(=O)O)c(F)c2F)cc1
InChIInChI=1S/C15H13F2NO2/c1-9-3-5-10(6-4-9)18(2)12-8-7-11(15(19)20)13(16)14(12)17/h3-8H,1-2H3,(H,19,20)
InChIKeyWVSIIBQOFQRFAN-UHFFFAOYSA-N
XLogP3.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 107935577
4-(diethylamino)-2,3-difluorobenzoic acid
CID 107935565
4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
CID 107935744
2,3-difluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 107934870
2-(4-fluoro-N-methylanilino)-4-methoxybenzoic acid
CID 81304312
4-fluoro-2-(N-methylanilino)benzoic acid
CID 83721799
2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 107935646
4-(N,2-dimethylanilino)-2-fluorobenzoic acid
CID 113319816
4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 114017930
4-N-[4-[4-(N,4-dimethylanilino)-N-methylanilino]phenyl]-1-N,4-N-dimethyl-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 90265189
4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzoic acid
CID 107935629
4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935574

Frequently Asked Questions

What is the IUPAC name of 4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid (CID 107935659) is 4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid is Cc1ccc(N(C)c2ccc(C(=O)O)c(F)c2F)cc1.
What is the InChIKey of 4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid?
The InChIKey is WVSIIBQOFQRFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c1-9-3-5-10(6-4-9)18(2)12-8-7-11(15(19)20)13(16)14(12)17/h3-8H,1-2H3,(H,19,20).
What are the key properties of 4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid?
4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid has a molecular weight of 277.27 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid is sourced from PubChem (CID 107935659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).