1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one

C17H16F3NO — CID 69470451

IUPAC1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one
SMILESO=C1CCN(Cc2ccccc2)C2C=C(C(F)(F)F)C=CC12
InChIInChI=1S/C17H16F3NO/c18-17(19,20)13-6-7-14-15(10-13)21(9-8-16(14)22)11-12-4-2-1-3-5-12/h1-7,10,14-15H,8-9,11H2
InChIKeyPCDOKWQLGLICPM-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.50
Rot. Bonds2

About 1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one

1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one (PubChem CID 69470451) has the molecular formula C17H16F3NO and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one.

Molecular Properties

Compound Name1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one
PubChem CID69470451
Molecular FormulaC17H16F3NO
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one
SMILESO=C1CCN(Cc2ccccc2)C2C=C(C(F)(F)F)C=CC12
InChIInChI=1S/C17H16F3NO/c18-17(19,20)13-6-7-14-15(10-13)21(9-8-16(14)22)11-12-4-2-1-3-5-12/h1-7,10,14-15H,8-9,11H2
InChIKeyPCDOKWQLGLICPM-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one?
The IUPAC name of 1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one (CID 69470451) is 1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one.
What is the SMILES notation for 1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one?
The canonical SMILES for 1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one is O=C1CCN(Cc2ccccc2)C2C=C(C(F)(F)F)C=CC12.
What is the InChIKey of 1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one?
The InChIKey is PCDOKWQLGLICPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO/c18-17(19,20)13-6-7-14-15(10-13)21(9-8-16(14)22)11-12-4-2-1-3-5-12/h1-7,10,14-15H,8-9,11H2.
What are the key properties of 1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one?
1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one has a molecular weight of 307.31 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(trifluoromethyl)-2,3,4a,8a-tetrahydroquinolin-4-one is sourced from PubChem (CID 69470451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).