5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid

C13H17F2N3O2 — CID 88531708

IUPAC5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid
SMILESCNc1c(N)cc(C(=O)O)c(N2CCC(F)(F)C2)c1C
InChIInChI=1S/C13H17F2N3O2/c1-7-10(17-2)9(16)5-8(12(19)20)11(7)18-4-3-13(14,15)6-18/h5,17H,3-4,6,16H2,1-2H3,(H,19,20)
InChIKeyZYFSUWNOKBSCHP-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.16
Rot. Bonds3

About 5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid

5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid (PubChem CID 88531708) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid
PubChem CID88531708
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid
SMILESCNc1c(N)cc(C(=O)O)c(N2CCC(F)(F)C2)c1C
InChIInChI=1S/C13H17F2N3O2/c1-7-10(17-2)9(16)5-8(12(19)20)11(7)18-4-3-13(14,15)6-18/h5,17H,3-4,6,16H2,1-2H3,(H,19,20)
InChIKeyZYFSUWNOKBSCHP-UHFFFAOYSA-N
XLogP2.16
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid?
The IUPAC name of 5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid (CID 88531708) is 5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid is CNc1c(N)cc(C(=O)O)c(N2CCC(F)(F)C2)c1C.
What is the InChIKey of 5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid?
The InChIKey is ZYFSUWNOKBSCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-7-10(17-2)9(16)5-8(12(19)20)11(7)18-4-3-13(14,15)6-18/h5,17H,3-4,6,16H2,1-2H3,(H,19,20).
What are the key properties of 5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid?
5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3,3-difluoropyrrolidin-1-yl)-3-methyl-4-(methylamino)benzoic acid is sourced from PubChem (CID 88531708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).