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

C10H8F3NO — CID 66801702

IUPAC6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C10H8F3NO/c11-10(12,13)7-1-2-8-6(5-7)3-4-14-9(8)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeyYDENBIMXYRDTJG-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.99
Rot. Bonds

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

6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 66801702) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID66801702
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C10H8F3NO/c11-10(12,13)7-1-2-8-6(5-7)3-4-14-9(8)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeyYDENBIMXYRDTJG-UHFFFAOYSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dihydroisoquinolin-1(2H)-one
CID 150896
3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
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
VU0240382
CID 51346799
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
(3aR,9bS)-6-(Trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 11694999
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432
1-(3,4-Dimethylbenzoyl)-4-methylpiperidine
CID 789001
3,3-Dimethyl-7-(methylethyl)-2,3,4-trihydroisoquinolin-1-one
CID 3424071
1,2,3,8,9,9a-hexahydro-7H-benzo[de]-1,7-naphthyridin-7-one
CID 25143886
N-propyl-3-(trifluoromethyl)benzenecarboxamide
CID 2767296

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 66801702) is 6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is YDENBIMXYRDTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c11-10(12,13)7-1-2-8-6(5-7)3-4-14-9(8)15/h1-2,5H,3-4H2,(H,14,15).
What are the key properties of 6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 215.17 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 66801702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).