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

C12H12F3NO — CID 134913463

IUPAC2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESCCN1CCc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C12H12F3NO/c1-2-16-7-6-8-9(11(16)17)4-3-5-10(8)12(13,14)15/h3-5H,2,6-7H2,1H3
InChIKeyCBKCFWCGUSFHPO-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.72
Rot. Bonds1

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

2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 134913463) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID134913463
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESCCN1CCc2c(cccc2C(F)(F)F)C1=O
InChIInChI=1S/C12H12F3NO/c1-2-16-7-6-8-9(11(16)17)4-3-5-10(8)12(13,14)15/h3-5H,2,6-7H2,1H3
InChIKeyCBKCFWCGUSFHPO-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.72
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-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (CID 134913463) is 2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is CCN1CCc2c(cccc2C(F)(F)F)C1=O.
What is the InChIKey of 2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is CBKCFWCGUSFHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-2-16-7-6-8-9(11(16)17)4-3-5-10(8)12(13,14)15/h3-5H,2,6-7H2,1H3.
What are the key properties of 2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 243.23 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 134913463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).