2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid

C21H21FN2O2 — CID 141344752

IUPAC2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid
SMILESCC(C)CCNc1cc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O2/c1-13(2)9-10-23-19-12-16-11-15(21(25)26)5-8-18(16)24-20(19)14-3-6-17(22)7-4-14/h3-8,11-13,23H,9-10H2,1-2H3,(H,25,26)
InChIKeyGDGFPMOUISNFDO-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.20
Rot. Bonds6

About 2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid

2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid (PubChem CID 141344752) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid
PubChem CID141344752
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid
SMILESCC(C)CCNc1cc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O2/c1-13(2)9-10-23-19-12-16-11-15(21(25)26)5-8-18(16)24-20(19)14-3-6-17(22)7-4-14/h3-8,11-13,23H,9-10H2,1-2H3,(H,25,26)
InChIKeyGDGFPMOUISNFDO-UHFFFAOYSA-N
XLogP5.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid (CID 141344752) is 2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid is CC(C)CCNc1cc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid?
The InChIKey is GDGFPMOUISNFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-13(2)9-10-23-19-12-16-11-15(21(25)26)5-8-18(16)24-20(19)14-3-6-17(22)7-4-14/h3-8,11-13,23H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid?
2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid has a molecular weight of 352.41 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(3-methylbutylamino)quinoline-6-carboxylic acid is sourced from PubChem (CID 141344752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).