4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline

C18H13Cl2F6N — CID 87872766

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H13Cl2F6N/c1-27-7-14(13-5-12(19)6-16(20)15(13)8-27)9-2-10(17(21,22)23)4-11(3-9)18(24,25)26/h2-6,14H,7-8H2,1H3
InChIKeyFQILMLRHWPJVDC-UHFFFAOYSA-N
MW428.20 g/mol
LogP6.61
Rot. Bonds1

About 4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline

4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 87872766) has the molecular formula C18H13Cl2F6N and a molecular weight of 428.20 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID87872766
Molecular FormulaC18H13Cl2F6N
Molecular Weight428.20 g/mol
Exact Mass427.03
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H13Cl2F6N/c1-27-7-14(13-5-12(19)6-16(20)15(13)8-27)9-2-10(17(21,22)23)4-11(3-9)18(24,25)26/h2-6,14H,7-8H2,1H3
InChIKeyFQILMLRHWPJVDC-UHFFFAOYSA-N
XLogP6.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.20
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline with MolForge

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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-chloro-3-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 9882047
4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 10355130
(6S)-9-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 44282037
(6S,10bR)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903173
(6S,10bS)-7-chloro-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 54585657
2-Benzyl-7,8-dichloro-1,2,3,4-tetrahydro-isoquinoline
CID 44377699
6-chloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 76324960
Isoquinoline, 1,2,3,4-tetrahydro-6,8-dichloro-2,3-dimethyl-4-phenyl-, hydrochloride, (E)-
CID 39059
7,8-Dichloro-2-(6-phenyl-hexyl)-1,2,3,4-tetrahydro-isoquinoline
CID 44377698
1-Benzyl-2-(2,4-dichlorophenyl)-3,3,4,4-tetrafluoropiperidine
CID 178338908

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline (CID 87872766) is 4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline is CN1Cc2c(Cl)cc(Cl)cc2C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FQILMLRHWPJVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F6N/c1-27-7-14(13-5-12(19)6-16(20)15(13)8-27)9-2-10(17(21,22)23)4-11(3-9)18(24,25)26/h2-6,14H,7-8H2,1H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline?
4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 428.20 g/mol, XLogP of 6.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 87872766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).