8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C18H17ClF3N — CID 67187165

IUPAC8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC1CN(Cc2cccc(C(F)(F)F)c2)Cc2c(Cl)cccc21
InChIInChI=1S/C18H17ClF3N/c1-12-9-23(11-16-15(12)6-3-7-17(16)19)10-13-4-2-5-14(8-13)18(20,21)22/h2-8,12H,9-11H2,1H3
InChIKeyXRWWLJUSZUYVEN-UHFFFAOYSA-N
MW339.79 g/mol
LogP5.48
Rot. Bonds2

About 8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 67187165) has the molecular formula C18H17ClF3N and a molecular weight of 339.79 g/mol. Its IUPAC name is 8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID67187165
Molecular FormulaC18H17ClF3N
Molecular Weight339.79 g/mol
Exact Mass339.10
IUPAC Name8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC1CN(Cc2cccc(C(F)(F)F)c2)Cc2c(Cl)cccc21
InChIInChI=1S/C18H17ClF3N/c1-12-9-23(11-16-15(12)6-3-7-17(16)19)10-13-4-2-5-14(8-13)18(20,21)22/h2-8,12H,9-11H2,1H3
InChIKeyXRWWLJUSZUYVEN-UHFFFAOYSA-N
XLogP5.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.79
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9795462
4-(3-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9838350
4-(4-fluoro-3-methylphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 9881528
4-(3,4-difluorophenyl)-2,8-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9881970
4-(4-chloro-3-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 9882047
4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 10355130
4-Benzyl-1-(3-chlorobenzyl)piperidine
CID 785748
4-Benzyl-1-(2-chlorobenzyl)piperidine
CID 1377195
6-(2-Chloro-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 13646500
(6S,10bR)-7-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903126
(6S)-9-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44282037
(6R,10bR)-6-(2-chloro-6-fluorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44282302

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 67187165) is 8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is CC1CN(Cc2cccc(C(F)(F)F)c2)Cc2c(Cl)cccc21.
What is the InChIKey of 8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is XRWWLJUSZUYVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N/c1-12-9-23(11-16-15(12)6-3-7-17(16)19)10-13-4-2-5-14(8-13)18(20,21)22/h2-8,12H,9-11H2,1H3.
What are the key properties of 8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 339.79 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67187165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).