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

C13H12F3NO — CID 74662020

IUPAC2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one
SMILESCCCC1=CC(=O)C2C=CC(C(F)(F)F)=CC2=N1
InChIInChI=1S/C13H12F3NO/c1-2-3-9-7-12(18)10-5-4-8(13(14,15)16)6-11(10)17-9/h4-7,10H,2-3H2,1H3
InChIKeyOAVYHZVAOLRECC-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.37
Rot. Bonds2

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

2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one (PubChem CID 74662020) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one.

Molecular Properties

Compound Name2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one
PubChem CID74662020
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one
SMILESCCCC1=CC(=O)C2C=CC(C(F)(F)F)=CC2=N1
InChIInChI=1S/C13H12F3NO/c1-2-3-9-7-12(18)10-5-4-8(13(14,15)16)6-11(10)17-9/h4-7,10H,2-3H2,1H3
InChIKeyOAVYHZVAOLRECC-UHFFFAOYSA-N
XLogP3.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one?
The IUPAC name of 2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one (CID 74662020) is 2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one.
What is the SMILES notation for 2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one?
The canonical SMILES for 2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one is CCCC1=CC(=O)C2C=CC(C(F)(F)F)=CC2=N1.
What is the InChIKey of 2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one?
The InChIKey is OAVYHZVAOLRECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-2-3-9-7-12(18)10-5-4-8(13(14,15)16)6-11(10)17-9/h4-7,10H,2-3H2,1H3.
What are the key properties of 2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one?
2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one has a molecular weight of 255.24 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-7-(trifluoromethyl)-4aH-quinolin-4-one is sourced from PubChem (CID 74662020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).