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

C17H14F3NO — CID 134913650

IUPAC2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cccc(C(F)(F)F)c2CCN1Cc1ccccc1
InChIInChI=1S/C17H14F3NO/c18-17(19,20)15-8-4-7-14-13(15)9-10-21(16(14)22)11-12-5-2-1-3-6-12/h1-8H,9-11H2
InChIKeyIIFNEEVYMUDEPC-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.90
Rot. Bonds2

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

2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 134913650) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID134913650
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cccc(C(F)(F)F)c2CCN1Cc1ccccc1
InChIInChI=1S/C17H14F3NO/c18-17(19,20)15-8-4-7-14-13(15)9-10-21(16(14)22)11-12-5-2-1-3-6-12/h1-8H,9-11H2
InChIKeyIIFNEEVYMUDEPC-UHFFFAOYSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Diftalone
CID 30717
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
2-Benzylisoquinoline-1,3,4-trione
CID 11357566
2-Benzyl-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 267579
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
2-Naphthalimidoethyl alcohol
CID 223681
(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CID 667749
2-Phenethylisoquinoline-1,3,4-trione
CID 11652039

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (CID 134913650) is 2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2cccc(C(F)(F)F)c2CCN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is IIFNEEVYMUDEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO/c18-17(19,20)15-8-4-7-14-13(15)9-10-21(16(14)22)11-12-5-2-1-3-6-12/h1-8H,9-11H2.
What are the key properties of 2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 305.30 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 134913650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).