2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C19H17ClF3NO — CID 131865611

IUPAC2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CCl)N1CCc2ccccc2C1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17ClF3NO/c20-12-18(25)24-10-9-14-3-1-2-4-16(14)17(24)11-13-5-7-15(8-6-13)19(21,22)23/h1-8,17H,9-12H2
InChIKeyLTXXWJJXJFVHOM-UHFFFAOYSA-N
MW367.80 g/mol
LogP4.61
Rot. Bonds3

About 2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 131865611) has the molecular formula C19H17ClF3NO and a molecular weight of 367.80 g/mol. Its IUPAC name is 2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID131865611
Molecular FormulaC19H17ClF3NO
Molecular Weight367.80 g/mol
Exact Mass367.10
IUPAC Name2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CCl)N1CCc2ccccc2C1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17ClF3NO/c20-12-18(25)24-10-9-14-3-1-2-4-16(14)17(24)11-13-5-7-15(8-6-13)19(21,22)23/h1-8,17H,9-12H2
InChIKeyLTXXWJJXJFVHOM-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 131865611) is 2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(CCl)N1CCc2ccccc2C1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is LTXXWJJXJFVHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO/c20-12-18(25)24-10-9-14-3-1-2-4-16(14)17(24)11-13-5-7-15(8-6-13)19(21,22)23/h1-8,17H,9-12H2.
What are the key properties of 2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 367.80 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 131865611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).