3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one

C11H6F3NO2 — CID 59457959

IUPAC3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one
SMILESCC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C11H6F3NO2/c1-4(16)6-3-15-10-5(11(6)17)2-7(12)8(13)9(10)14/h2-3H,1H3,(H,15,17)
InChIKeyALYQESAQXAWGBH-UHFFFAOYSA-N
MW241.17 g/mol
LogP2.15
Rot. Bonds1

About 3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one

3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one (PubChem CID 59457959) has the molecular formula C11H6F3NO2 and a molecular weight of 241.17 g/mol. Its IUPAC name is 3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one
PubChem CID59457959
Molecular FormulaC11H6F3NO2
Molecular Weight241.17 g/mol
Exact Mass241.04
IUPAC Name3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one
SMILESCC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C11H6F3NO2/c1-4(16)6-3-15-10-5(11(6)17)2-7(12)8(13)9(10)14/h2-3H,1H3,(H,15,17)
InChIKeyALYQESAQXAWGBH-UHFFFAOYSA-N
XLogP2.15
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one (CID 59457959) is 3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one is CC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of 3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one?
The InChIKey is ALYQESAQXAWGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3NO2/c1-4(16)6-3-15-10-5(11(6)17)2-7(12)8(13)9(10)14/h2-3H,1H3,(H,15,17).
What are the key properties of 3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one?
3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one has a molecular weight of 241.17 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one is sourced from PubChem (CID 59457959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).