2,6-difluoro-4-(propan-2-ylamino)benzoic acid

C10H11F2NO2 — CID 127018732

IUPAC2,6-difluoro-4-(propan-2-ylamino)benzoic acid
SMILESCC(C)Nc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C10H11F2NO2/c1-5(2)13-6-3-7(11)9(10(14)15)8(12)4-6/h3-5,13H,1-2H3,(H,14,15)
InChIKeyWALJGYWPWUGZQY-UHFFFAOYSA-N
MW215.20 g/mol
LogP2.48
Rot. Bonds3

About 2,6-difluoro-4-(propan-2-ylamino)benzoic acid

2,6-difluoro-4-(propan-2-ylamino)benzoic acid (PubChem CID 127018732) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is 2,6-difluoro-4-(propan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-(propan-2-ylamino)benzoic acid
PubChem CID127018732
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name2,6-difluoro-4-(propan-2-ylamino)benzoic acid
SMILESCC(C)Nc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C10H11F2NO2/c1-5(2)13-6-3-7(11)9(10(14)15)8(12)4-6/h3-5,13H,1-2H3,(H,14,15)
InChIKeyWALJGYWPWUGZQY-UHFFFAOYSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 23390748
2,6-difluoro-4-[methyl(propan-2-yl)amino]benzoic acid
CID 147174153
3-(methylamino)-5-(propan-2-ylamino)benzoic acid
CID 129261786
4-(3,3-dimethylbutanoylamino)-2,6-difluorobenzoic acid
CID 114217265
4-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]-2,6-difluorobenzoic acid
CID 25189599
2-(3,4,5-trifluoroanilino)propanamide
CID 62808882
5-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 79694248
4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid
CID 160791326
4-borono-2,6-difluorobenzoic acid
CID 57497263
4-bromo-2-fluoro-6-(propan-2-ylamino)benzamide
CID 178170984
4-[(2S)-2-amino-3-methoxy-3-oxopropyl]-2,6-difluorobenzoic acid
CID 171238392
4-[(3-ethylphenyl)sulfonylamino]-2,6-difluorobenzoic acid
CID 139010819

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(propan-2-ylamino)benzoic acid?
The IUPAC name of 2,6-difluoro-4-(propan-2-ylamino)benzoic acid (CID 127018732) is 2,6-difluoro-4-(propan-2-ylamino)benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-(propan-2-ylamino)benzoic acid?
The canonical SMILES for 2,6-difluoro-4-(propan-2-ylamino)benzoic acid is CC(C)Nc1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-(propan-2-ylamino)benzoic acid?
The InChIKey is WALJGYWPWUGZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2/c1-5(2)13-6-3-7(11)9(10(14)15)8(12)4-6/h3-5,13H,1-2H3,(H,14,15).
What are the key properties of 2,6-difluoro-4-(propan-2-ylamino)benzoic acid?
2,6-difluoro-4-(propan-2-ylamino)benzoic acid has a molecular weight of 215.20 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(propan-2-ylamino)benzoic acid is sourced from PubChem (CID 127018732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).