2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid

C11H12F2N2O2 — CID 79840405

IUPAC2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCNC2)c(F)c1F
InChIInChI=1S/C11H12F2N2O2/c12-9-7(11(16)17)1-2-8(10(9)13)15-6-3-4-14-5-6/h1-2,6,14-15H,3-5H2,(H,16,17)
InChIKeyIQQKPGZLSIYPDI-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.44
Rot. Bonds3

About 2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid

2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid (PubChem CID 79840405) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is 2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid
PubChem CID79840405
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2CCNC2)c(F)c1F
InChIInChI=1S/C11H12F2N2O2/c12-9-7(11(16)17)1-2-8(10(9)13)15-6-3-4-14-5-6/h1-2,6,14-15H,3-5H2,(H,16,17)
InChIKeyIQQKPGZLSIYPDI-UHFFFAOYSA-N
XLogP1.44
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 79837986
2,3,4-trifluoro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79749815
2,3-difluoro-4-[(2-hydroxycyclohexyl)amino]benzoic acid
CID 79837144
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912
2,3,4-trifluoro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451891
4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid
CID 79841267
N-(2,4-difluorophenyl)pyrrolidin-3-amine
CID 66545630
4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid
CID 79731598
4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid
CID 79837425
5-fluoro-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine
CID 58254860
N-(2,5-difluorophenyl)pyrrolidin-3-amine
CID 79737094
methyl 2,3-difluoro-4-[(6-oxopiperidin-3-yl)amino]benzoate
CID 79837805

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid?
The IUPAC name of 2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid (CID 79840405) is 2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid?
The canonical SMILES for 2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid is O=C(O)c1ccc(NC2CCNC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid?
The InChIKey is IQQKPGZLSIYPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2/c12-9-7(11(16)17)1-2-8(10(9)13)15-6-3-4-14-5-6/h1-2,6,14-15H,3-5H2,(H,16,17).
What are the key properties of 2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid?
2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid has a molecular weight of 242.22 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid is sourced from PubChem (CID 79840405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).