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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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).