5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one

C13H12F3NO — CID 62914781

IUPAC5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one
SMILESCc1[nH]c2cc(F)c(F)c(F)c2c(=O)c1C(C)C
InChIInChI=1S/C13H12F3NO/c1-5(2)9-6(3)17-8-4-7(14)11(15)12(16)10(8)13(9)18/h4-5H,1-3H3,(H,17,18)
InChIKeyUQNRQZAYISZALR-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.38
Rot. Bonds1

About 5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one

5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one (PubChem CID 62914781) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one.

Molecular Properties

Compound Name5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one
PubChem CID62914781
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one
SMILESCc1[nH]c2cc(F)c(F)c(F)c2c(=O)c1C(C)C
InChIInChI=1S/C13H12F3NO/c1-5(2)9-6(3)17-8-4-7(14)11(15)12(16)10(8)13(9)18/h4-5H,1-3H3,(H,17,18)
InChIKeyUQNRQZAYISZALR-UHFFFAOYSA-N
XLogP3.38
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one 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 5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one?
The IUPAC name of 5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one (CID 62914781) is 5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one.
What is the SMILES notation for 5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one?
The canonical SMILES for 5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one is Cc1[nH]c2cc(F)c(F)c(F)c2c(=O)c1C(C)C.
What is the InChIKey of 5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one?
The InChIKey is UQNRQZAYISZALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-5(2)9-6(3)17-8-4-7(14)11(15)12(16)10(8)13(9)18/h4-5H,1-3H3,(H,17,18).
What are the key properties of 5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one?
5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one has a molecular weight of 255.24 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trifluoro-2-methyl-3-propan-2-yl-1H-quinolin-4-one is sourced from PubChem (CID 62914781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).