5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid

C16H16FNO2 — CID 63536667

IUPAC5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid
SMILESCc1ccc(N(C)c2ccc(F)cc2C(=O)O)c(C)c1
InChIInChI=1S/C16H16FNO2/c1-10-4-6-14(11(2)8-10)18(3)15-7-5-12(17)9-13(15)16(19)20/h4-9H,1-3H3,(H,19,20)
InChIKeyDRFHUQWCYCGSSX-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.91
Rot. Bonds3

About 5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid

5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid (PubChem CID 63536667) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid
PubChem CID63536667
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid
SMILESCc1ccc(N(C)c2ccc(F)cc2C(=O)O)c(C)c1
InChIInChI=1S/C16H16FNO2/c1-10-4-6-14(11(2)8-10)18(3)15-7-5-12(17)9-13(15)16(19)20/h4-9H,1-3H3,(H,19,20)
InChIKeyDRFHUQWCYCGSSX-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-2-(N,2,4-trimethylanilino)benzoic acid
CID 62001776
5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide
CID 77004251
N-(2,4-dimethylphenyl)-4-fluoro-2-hydroxy-N-methylbenzamide
CID 103888049
5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 107928865
5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid
CID 71890309
2-bromo-N-(2,4-dimethylphenyl)-N-ethyl-5-fluorobenzamide
CID 55592952
4-methyl-2-(N,2,4-trimethylanilino)-1,3-thiazole-5-carboxylic acid
CID 62764612
2-[bis(cyanomethyl)amino]-5-fluorobenzoic acid
CID 43312964
ethane;5-methyl-2-[methyl(methylsulfinyl)amino]benzoic acid
CID 166075270
4-(3-fluoro-N-methylanilino)-3-methylbenzoic acid
CID 62120793
2-[(2,5-difluorophenyl)sulfonyl-methylamino]-5-fluorobenzoic acid
CID 167809373
2-[ethyl(ethylsulfonyl)amino]-5-fluorobenzoic acid
CID 165485905

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid?
The IUPAC name of 5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid (CID 63536667) is 5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid is Cc1ccc(N(C)c2ccc(F)cc2C(=O)O)c(C)c1.
What is the InChIKey of 5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid?
The InChIKey is DRFHUQWCYCGSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-10-4-6-14(11(2)8-10)18(3)15-7-5-12(17)9-13(15)16(19)20/h4-9H,1-3H3,(H,19,20).
What are the key properties of 5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid?
5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid is sourced from PubChem (CID 63536667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).