2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one

C11H8F3NO — CID 45045236

IUPAC2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one
SMILESCC1=CC(=O)C2C=CC(C(F)(F)F)=CC2=N1
InChIInChI=1S/C11H8F3NO/c1-6-4-10(16)8-3-2-7(11(12,13)14)5-9(8)15-6/h2-5,8H,1H3
InChIKeyUAPAWFMDXBVBDL-UHFFFAOYSA-N
MW227.18 g/mol
LogP2.59
Rot. Bonds

About 2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one

2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one (PubChem CID 45045236) has the molecular formula C11H8F3NO and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one.

Molecular Properties

Compound Name2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one
PubChem CID45045236
Molecular FormulaC11H8F3NO
Molecular Weight227.18 g/mol
Exact Mass227.06
IUPAC Name2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one
SMILESCC1=CC(=O)C2C=CC(C(F)(F)F)=CC2=N1
InChIInChI=1S/C11H8F3NO/c1-6-4-10(16)8-3-2-7(11(12,13)14)5-9(8)15-6/h2-5,8H,1H3
InChIKeyUAPAWFMDXBVBDL-UHFFFAOYSA-N
XLogP2.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one?
The IUPAC name of 2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one (CID 45045236) is 2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one.
What is the SMILES notation for 2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one?
The canonical SMILES for 2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one is CC1=CC(=O)C2C=CC(C(F)(F)F)=CC2=N1.
What is the InChIKey of 2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one?
The InChIKey is UAPAWFMDXBVBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO/c1-6-4-10(16)8-3-2-7(11(12,13)14)5-9(8)15-6/h2-5,8H,1H3.
What are the key properties of 2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one?
2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one has a molecular weight of 227.18 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(trifluoromethyl)-4aH-quinolin-4-one is sourced from PubChem (CID 45045236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).