1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone

C12H8F3NO — CID 82576215

IUPAC1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone
SMILESCC(=O)c1cc(C)c2cc(F)c(F)c(F)c2n1
InChIInChI=1S/C12H8F3NO/c1-5-3-9(6(2)17)16-12-7(5)4-8(13)10(14)11(12)15/h3-4H,1-2H3
InChIKeyAHXGUCAJKQCZTH-UHFFFAOYSA-N
MW239.20 g/mol
LogP3.16
Rot. Bonds1

About 1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone

1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone (PubChem CID 82576215) has the molecular formula C12H8F3NO and a molecular weight of 239.20 g/mol. Its IUPAC name is 1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone
PubChem CID82576215
Molecular FormulaC12H8F3NO
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Name1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone
SMILESCC(=O)c1cc(C)c2cc(F)c(F)c(F)c2n1
InChIInChI=1S/C12H8F3NO/c1-5-3-9(6(2)17)16-12-7(5)4-8(13)10(14)11(12)15/h3-4H,1-2H3
InChIKeyAHXGUCAJKQCZTH-UHFFFAOYSA-N
XLogP3.16
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 53.16
H-Bond Donors ≤ 50
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 1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone?
The IUPAC name of 1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone (CID 82576215) is 1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone?
The canonical SMILES for 1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone is CC(=O)c1cc(C)c2cc(F)c(F)c(F)c2n1.
What is the InChIKey of 1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone?
The InChIKey is AHXGUCAJKQCZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO/c1-5-3-9(6(2)17)16-12-7(5)4-8(13)10(14)11(12)15/h3-4H,1-2H3.
What are the key properties of 1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone?
1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone has a molecular weight of 239.20 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7,8-trifluoro-4-methylquinolin-2-yl)ethanone is sourced from PubChem (CID 82576215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).