6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one

C16H12F3NO — CID 70291056

IUPAC6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C16H12F3NO/c17-16(18,19)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-20-15(14)21/h1-5,8-9H,6-7H2,(H,20,21)
InChIKeyUPJFPDZBZPBNMF-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.66
Rot. Bonds1

About 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 70291056) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID70291056
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(-c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C16H12F3NO/c17-16(18,19)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-20-15(14)21/h1-5,8-9H,6-7H2,(H,20,21)
InChIKeyUPJFPDZBZPBNMF-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

AR-M1000390
CID 9841259
3,4-dihydroisoquinolin-1(2H)-one
CID 150896
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
N,N-diethyl-4-((3-fluorophenyl)(piperidin-4-ylidene)methyl)benzamide
CID 10570940
1-phenyl-1,4-dihydroisoquinolin-3(2H)-one
CID 28576
3-Azatricyclo[7.3.1.0,5,13]trideca-1(12),5(13),6,8,10-pentaen-2-one
CID 10130246
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
CID 16725912
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170
Substituted Benzamide Derivative, 2
CID 44236114
VU0240382
CID 51346799

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 70291056) is 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2cc(-c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is UPJFPDZBZPBNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c17-16(18,19)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-20-15(14)21/h1-5,8-9H,6-7H2,(H,20,21).
What are the key properties of 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 291.27 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 70291056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).