2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid

C12H16F2N2O2 — CID 113282671

IUPAC2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid
SMILESCNCC(C)CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H16F2N2O2/c1-7(5-15-2)6-16-9-4-3-8(12(17)18)10(13)11(9)14/h3-4,7,15-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyQAOUSCTZNHYUCD-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.93
Rot. Bonds6

About 2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid

2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid (PubChem CID 113282671) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid
PubChem CID113282671
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid
SMILESCNCC(C)CNc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H16F2N2O2/c1-7(5-15-2)6-16-9-4-3-8(12(17)18)10(13)11(9)14/h3-4,7,15-16H,5-6H2,1-2H3,(H,17,18)
InChIKeyQAOUSCTZNHYUCD-UHFFFAOYSA-N
XLogP1.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144082
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
methyl 2,3-difluoro-4-[(3-methoxy-2-methylpropyl)amino]benzoate
CID 79838382
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid
CID 106278422
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
methyl 2,3-difluoro-4-[(4-hydroxy-2-methylbutyl)amino]benzoate
CID 79840586
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
4-[(2-ethyl-2-hydroxybutyl)amino]-2,3-difluorobenzoic acid
CID 79840871
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
4-[(1-amino-2,4-dimethylpentan-2-yl)amino]-2,3-difluorobenzoic acid
CID 115310285
2,3-difluoro-4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]benzoic acid
CID 106257639

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid (CID 113282671) is 2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid is CNCC(C)CNc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid?
The InChIKey is QAOUSCTZNHYUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-7(5-15-2)6-16-9-4-3-8(12(17)18)10(13)11(9)14/h3-4,7,15-16H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid?
2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid has a molecular weight of 258.27 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[[2-methyl-3-(methylamino)propyl]amino]benzoic acid is sourced from PubChem (CID 113282671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).