2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid

C12H14F2N2O2 — CID 79837986

IUPAC2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
SMILESCN1CCC(Nc2ccc(C(=O)O)c(F)c2F)C1
InChIInChI=1S/C12H14F2N2O2/c1-16-5-4-7(6-16)15-9-3-2-8(12(17)18)10(13)11(9)14/h2-3,7,15H,4-6H2,1H3,(H,17,18)
InChIKeyBKTBGBMNEICGPC-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.78
Rot. Bonds3

About 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid

2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid (PubChem CID 79837986) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
PubChem CID79837986
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
SMILESCN1CCC(Nc2ccc(C(=O)O)c(F)c2F)C1
InChIInChI=1S/C12H14F2N2O2/c1-16-5-4-7(6-16)15-9-3-2-8(12(17)18)10(13)11(9)14/h2-3,7,15H,4-6H2,1H3,(H,17,18)
InChIKeyBKTBGBMNEICGPC-UHFFFAOYSA-N
XLogP1.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
CID 107934668
2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid
CID 79840405
4-[(1-methylpyrrolidin-3-yl)amino]pyridine-3-carboxylic acid
CID 81232405
3-methyl-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 62711351
6-[(1-methylpyrrolidin-3-yl)amino]pyridine-3-carboxylic acid
CID 61465352
4-fluoro-3-[(1-methylpyrrolidin-3-yl)amino]benzamide
CID 62975237
N-(2-fluoro-4-methylphenyl)-1-methylpyrrolidin-3-amine
CID 62976143
2,3-difluoro-4-[(2-hydroxycyclohexyl)amino]benzoic acid
CID 79837144
2-bromo-4-[(1,2-dimethylpiperidin-4-yl)amino]-3-fluorobenzoic acid
CID 107540427
2-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 113319762
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912
4-methyl-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 62709432

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid?
The IUPAC name of 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid (CID 79837986) is 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid is CN1CCC(Nc2ccc(C(=O)O)c(F)c2F)C1.
What is the InChIKey of 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid?
The InChIKey is BKTBGBMNEICGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-16-5-4-7(6-16)15-9-3-2-8(12(17)18)10(13)11(9)14/h2-3,7,15H,4-6H2,1H3,(H,17,18).
What are the key properties of 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid?
2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid has a molecular weight of 256.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 79837986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).