6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline

C20H18F3NO2 — CID 118753411

IUPAC6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline
SMILESCOc1cc2ccnc(CCc3ccc(C(F)(F)F)cc3)c2cc1OC
InChIInChI=1S/C20H18F3NO2/c1-25-18-11-14-9-10-24-17(16(14)12-19(18)26-2)8-5-13-3-6-15(7-4-13)20(21,22)23/h3-4,6-7,9-12H,5,8H2,1-2H3
InChIKeyQCFGWAUVEVBYHH-UHFFFAOYSA-N
MW361.36 g/mol
LogP5.06
Rot. Bonds5

About 6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline

6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline (PubChem CID 118753411) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline.

Molecular Properties

Compound Name6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline
PubChem CID118753411
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Name6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline
SMILESCOc1cc2ccnc(CCc3ccc(C(F)(F)F)cc3)c2cc1OC
InChIInChI=1S/C20H18F3NO2/c1-25-18-11-14-9-10-24-17(16(14)12-19(18)26-2)8-5-13-3-6-15(7-4-13)20(21,22)23/h3-4,6-7,9-12H,5,8H2,1-2H3
InChIKeyQCFGWAUVEVBYHH-UHFFFAOYSA-N
XLogP5.06
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline?
The IUPAC name of 6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline (CID 118753411) is 6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline.
What is the SMILES notation for 6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline?
The canonical SMILES for 6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline is COc1cc2ccnc(CCc3ccc(C(F)(F)F)cc3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline?
The InChIKey is QCFGWAUVEVBYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-25-18-11-14-9-10-24-17(16(14)12-19(18)26-2)8-5-13-3-6-15(7-4-13)20(21,22)23/h3-4,6-7,9-12H,5,8H2,1-2H3.
What are the key properties of 6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline?
6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline has a molecular weight of 361.36 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]isoquinoline is sourced from PubChem (CID 118753411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).