6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline

C20H20F3N — CID 123744139

IUPAC6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline
SMILESCc1cc2c(cc1C)C(CCc1ccc(C(F)(F)F)cc1)=NCC2
InChIInChI=1S/C20H20F3N/c1-13-11-16-9-10-24-19(18(16)12-14(13)2)8-5-15-3-6-17(7-4-15)20(21,22)23/h3-4,6-7,11-12H,5,8-10H2,1-2H3
InChIKeyNHSMXIWVBLEEEJ-UHFFFAOYSA-N
MW331.38 g/mol
LogP5.30
Rot. Bonds3

About 6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline

6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline (PubChem CID 123744139) has the molecular formula C20H20F3N and a molecular weight of 331.38 g/mol. Its IUPAC name is 6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline
PubChem CID123744139
Molecular FormulaC20H20F3N
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC Name6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline
SMILESCc1cc2c(cc1C)C(CCc1ccc(C(F)(F)F)cc1)=NCC2
InChIInChI=1S/C20H20F3N/c1-13-11-16-9-10-24-19(18(16)12-14(13)2)8-5-15-3-6-17(7-4-15)20(21,22)23/h3-4,6-7,11-12H,5,8-10H2,1-2H3
InChIKeyNHSMXIWVBLEEEJ-UHFFFAOYSA-N
XLogP5.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.38
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline?
The IUPAC name of 6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline (CID 123744139) is 6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline?
The canonical SMILES for 6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline is Cc1cc2c(cc1C)C(CCc1ccc(C(F)(F)F)cc1)=NCC2.
What is the InChIKey of 6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline?
The InChIKey is NHSMXIWVBLEEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N/c1-13-11-16-9-10-24-19(18(16)12-14(13)2)8-5-15-3-6-17(7-4-15)20(21,22)23/h3-4,6-7,11-12H,5,8-10H2,1-2H3.
What are the key properties of 6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline?
6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline has a molecular weight of 331.38 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 123744139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).