2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one

C11H10F3NO — CID 15395376

IUPAC2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C11H10F3NO/c1-15-6-5-7-8(10(15)16)3-2-4-9(7)11(12,13)14/h2-4H,5-6H2,1H3
InChIKeySYJAPAQNQYEPLJ-UHFFFAOYSA-N
MW229.20 g/mol
LogP2.33
Rot. Bonds

About 2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one

2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 15395376) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID15395376
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C11H10F3NO/c1-15-6-5-7-8(10(15)16)3-2-4-9(7)11(12,13)14/h2-4H,5-6H2,1H3
InChIKeySYJAPAQNQYEPLJ-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N,N-diethyl-m-toluamide
CID 4284
2-Methyl-N,N-diethylbenzamide
CID 75945
Benzoylpiperidine
CID 69892
1-(3,4-Difluorobenzoyl)-4-methylpiperazine
CID 550711
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
4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
3-Methyl-3,4-dihydroisoquinolin-1(2H)-one
CID 2826771
2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
1,3,4(2H)-Isoquinolinetrione, 2-(2-propenyl)-
CID 11629882

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (CID 15395376) is 2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is CN1CCc2c(cccc2C(F)(F)F)C1=O.
What is the InChIKey of 2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is SYJAPAQNQYEPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-15-6-5-7-8(10(15)16)3-2-4-9(7)11(12,13)14/h2-4H,5-6H2,1H3.
What are the key properties of 2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 229.20 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 15395376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).