2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

C16H18F3NO — CID 72815509

IUPAC2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESO=C1CC(c2ccccc2)NC2CC(C(F)(F)F)CCC12
InChIInChI=1S/C16H18F3NO/c17-16(18,19)11-6-7-12-14(8-11)20-13(9-15(12)21)10-4-2-1-3-5-10/h1-5,11-14,20H,6-9H2
InChIKeyVSQLRZZQIGZBJG-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.64
Rot. Bonds1

About 2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (PubChem CID 72815509) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
PubChem CID72815509
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESO=C1CC(c2ccccc2)NC2CC(C(F)(F)F)CCC12
InChIInChI=1S/C16H18F3NO/c17-16(18,19)11-6-7-12-14(8-11)20-13(9-15(12)21)10-4-2-1-3-5-10/h1-5,11-14,20H,6-9H2
InChIKeyVSQLRZZQIGZBJG-UHFFFAOYSA-N
XLogP3.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The IUPAC name of 2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (CID 72815509) is 2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.
What is the SMILES notation for 2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The canonical SMILES for 2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is O=C1CC(c2ccccc2)NC2CC(C(F)(F)F)CCC12.
What is the InChIKey of 2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The InChIKey is VSQLRZZQIGZBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO/c17-16(18,19)11-6-7-12-14(8-11)20-13(9-15(12)21)10-4-2-1-3-5-10/h1-5,11-14,20H,6-9H2.
What are the key properties of 2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one has a molecular weight of 297.32 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-7-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is sourced from PubChem (CID 72815509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).