3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline

C17H13ClF3N — CID 102037150

IUPAC3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline
SMILESCC1=NC(c2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H13ClF3N/c1-10-15-9-13(17(19,20)21)5-2-12(15)8-16(22-10)11-3-6-14(18)7-4-11/h2-7,9,16H,8H2,1H3
InChIKeyKDJBCIGNYVFKJI-UHFFFAOYSA-N
MW323.75 g/mol
LogP5.47
Rot. Bonds1

About 3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline

3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline (PubChem CID 102037150) has the molecular formula C17H13ClF3N and a molecular weight of 323.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline
PubChem CID102037150
Molecular FormulaC17H13ClF3N
Molecular Weight323.75 g/mol
Exact Mass323.07
IUPAC Name3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline
SMILESCC1=NC(c2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H13ClF3N/c1-10-15-9-13(17(19,20)21)5-2-12(15)8-16(22-10)11-3-6-14(18)7-4-11/h2-7,9,16H,8H2,1H3
InChIKeyKDJBCIGNYVFKJI-UHFFFAOYSA-N
XLogP5.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.75
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline?
The IUPAC name of 3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline (CID 102037150) is 3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline?
The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline is CC1=NC(c2ccc(Cl)cc2)Cc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline?
The InChIKey is KDJBCIGNYVFKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N/c1-10-15-9-13(17(19,20)21)5-2-12(15)8-16(22-10)11-3-6-14(18)7-4-11/h2-7,9,16H,8H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline?
3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline has a molecular weight of 323.75 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methyl-7-(trifluoromethyl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 102037150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).