1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline

C20H22F3NO2 — CID 87553766

IUPAC1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C(CCC1=CC([2H])([2H])C(C(F)(F)F)C=C1)=NCC2
InChIInChI=1S/C20H22F3NO2/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/h3-4,6,11-12,15H,5,7-10H2,1-2H3/i1D3,2D3,7D2
InChIKeyFHQCVFAGENAAIK-IXMGFTJWSA-N
MW373.44 g/mol
LogP4.89
Rot. Bonds7

About 1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline

1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline (PubChem CID 87553766) has the molecular formula C20H22F3NO2 and a molecular weight of 373.44 g/mol. Its IUPAC name is 1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline
PubChem CID87553766
Molecular FormulaC20H22F3NO2
Molecular Weight373.44 g/mol
Exact Mass373.21
IUPAC Name1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C(CCC1=CC([2H])([2H])C(C(F)(F)F)C=C1)=NCC2
InChIInChI=1S/C20H22F3NO2/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/h3-4,6,11-12,15H,5,7-10H2,1-2H3/i1D3,2D3,7D2
InChIKeyFHQCVFAGENAAIK-IXMGFTJWSA-N
XLogP4.89
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline?
The IUPAC name of 1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline (CID 87553766) is 1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline?
The canonical SMILES for 1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline is [2H]C([2H])([2H])Oc1cc2c(cc1OC([2H])([2H])[2H])C(CCC1=CC([2H])([2H])C(C(F)(F)F)C=C1)=NCC2.
What is the InChIKey of 1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline?
The InChIKey is FHQCVFAGENAAIK-IXMGFTJWSA-N. The full InChI is InChI=1S/C20H22F3NO2/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/h3-4,6,11-12,15H,5,7-10H2,1-2H3/i1D3,2D3,7D2.
What are the key properties of 1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline?
1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline has a molecular weight of 373.44 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,3-dideuterio-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethyl]-6,7-bis(trideuteriomethoxy)-3,4-dihydroisoquinoline is sourced from PubChem (CID 87553766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).