6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid

C18H16Cl2F3NO2 — CID 22386836

IUPAC6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15Cl2N.C2HF3O2/c1-19-9-14(11-5-3-2-4-6-11)13-7-12(17)8-16(18)15(13)10-19;3-2(4,5)1(6)7/h2-8,14H,9-10H2,1H3;(H,6,7)
InChIKeyZNQDTUOXQKYMEX-UHFFFAOYSA-N
MW406.23 g/mol
LogP5.20
Rot. Bonds1

About 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid

6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 22386836) has the molecular formula C18H16Cl2F3NO2 and a molecular weight of 406.23 g/mol. Its IUPAC name is 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
PubChem CID22386836
Molecular FormulaC18H16Cl2F3NO2
Molecular Weight406.23 g/mol
Exact Mass405.05
IUPAC Name6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15Cl2N.C2HF3O2/c1-19-9-14(11-5-3-2-4-6-11)13-7-12(17)8-16(18)15(13)10-19;3-2(4,5)1(6)7/h2-8,14H,9-10H2,1H3;(H,6,7)
InChIKeyZNQDTUOXQKYMEX-UHFFFAOYSA-N
XLogP5.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.23
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(3S)-7-chloro-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
CID 124574455
6,8-dichloro-2,2-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium;2,2,2-trifluoroacetate
CID 12112513
4-(6,8-dichloro-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-4-yl)benzenesulfonamide;2,2,2-trifluoroacetate
CID 12112515
6,8-dichloro-4-(4-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22386834
2-((R)-6,8-dichloro-2-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylamine trifluoroacetic acid salt
CID 66865129
8-chloro-4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 67187165
6,8-dichloro-2-cyclopropyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid
CID 69887275
4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
CID 87872766
tert-butyl 5-chloro-8-(2,4-difluorophenyl)-4-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912725
tert-butyl 5-chloro-8-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912820
tert-butyl 5-chloro-8-(2,6-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912821
tert-butyl 5-chloro-8-(2-chloro-6-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 117912828

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid (CID 22386836) is 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is ZNQDTUOXQKYMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N.C2HF3O2/c1-19-9-14(11-5-3-2-4-6-11)13-7-12(17)8-16(18)15(13)10-19;3-2(4,5)1(6)7/h2-8,14H,9-10H2,1H3;(H,6,7).
What are the key properties of 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid?
6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 406.23 g/mol, XLogP of 5.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22386836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).