1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C13H11ClF3NO2 — CID 75481483

IUPAC1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(CCl)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C13H11ClF3NO2/c14-6-11(19)9-1-2-10-7-18(4-3-8(10)5-9)12(20)13(15,16)17/h1-2,5H,3-4,6-7H2
InChIKeyZNBOWGFMDDQGJG-UHFFFAOYSA-N
MW305.68 g/mol
LogP2.56
Rot. Bonds2

About 1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 75481483) has the molecular formula C13H11ClF3NO2 and a molecular weight of 305.68 g/mol. Its IUPAC name is 1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID75481483
Molecular FormulaC13H11ClF3NO2
Molecular Weight305.68 g/mol
Exact Mass305.04
IUPAC Name1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(CCl)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C13H11ClF3NO2/c14-6-11(19)9-1-2-10-7-18(4-3-8(10)5-9)12(20)13(15,16)17/h1-2,5H,3-4,6-7H2
InChIKeyZNBOWGFMDDQGJG-UHFFFAOYSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.68
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-((4-(2-chloroacetyl)phenyl)methyl)-N-methylacetamide
CID 2531772
7-(Trifluoromethyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 66801593
6-(Trifluoromethyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 66801702
2-(3-Chloropropyl)benzo[de]isoquinoline-1,3-dione
CID 617188
[7,8-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 12629572
2-Methyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
CID 15395376
2-Ethyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
CID 134913463
2-Benzyl-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
CID 134913650
4-Ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione
CID 135033069
7-Tert-butyl-2,4-dimethyl-4-(2,2,2-trifluoroethyl)isoquinoline-1,3-dione
CID 138963169
4-Chloro-4-fluoro-2-methylisoquinoline-1,3-dione
CID 146167022
4-(2,2-Difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione
CID 175686992

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 75481483) is 1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is O=C(CCl)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZNBOWGFMDDQGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO2/c14-6-11(19)9-1-2-10-7-18(4-3-8(10)5-9)12(20)13(15,16)17/h1-2,5H,3-4,6-7H2.
What are the key properties of 1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 305.68 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 75481483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).