3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid

C20H19FN2O2 — CID 141344839

IUPAC3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid
SMILESCCC(C)Nc1cc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2/c1-3-12(2)22-18-11-15-10-14(20(24)25)6-9-17(15)23-19(18)13-4-7-16(21)8-5-13/h4-12,22H,3H2,1-2H3,(H,24,25)
InChIKeyYBYARYAYOAODOW-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.95
Rot. Bonds5

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

3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid (PubChem CID 141344839) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid
PubChem CID141344839
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid
SMILESCCC(C)Nc1cc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O2/c1-3-12(2)22-18-11-15-10-14(20(24)25)6-9-17(15)23-19(18)13-4-7-16(21)8-5-13/h4-12,22H,3H2,1-2H3,(H,24,25)
InChIKeyYBYARYAYOAODOW-UHFFFAOYSA-N
XLogP4.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid?
The IUPAC name of 3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid (CID 141344839) is 3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid.
What is the SMILES notation for 3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid?
The canonical SMILES for 3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid is CCC(C)Nc1cc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of 3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid?
The InChIKey is YBYARYAYOAODOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-3-12(2)22-18-11-15-10-14(20(24)25)6-9-17(15)23-19(18)13-4-7-16(21)8-5-13/h4-12,22H,3H2,1-2H3,(H,24,25).
What are the key properties of 3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid?
3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)-2-(4-fluorophenyl)quinoline-6-carboxylic acid is sourced from PubChem (CID 141344839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).