6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride

C20H23ClF3NO3 — CID 90485398

IUPAC6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCCOc1cc2c(cc1OCC)C(c1cccc(OC(F)(F)F)c1)NCC2.Cl
InChIInChI=1S/C20H22F3NO3.ClH/c1-3-25-17-11-13-8-9-24-19(16(13)12-18(17)26-4-2)14-6-5-7-15(10-14)27-20(21,22)23;/h5-7,10-12,19,24H,3-4,8-9H2,1-2H3;1H
InChIKeyWVTGXFYUNDQZGM-UHFFFAOYSA-N
MW417.86 g/mol
LogP5.04
Rot. Bonds6

About 6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride

6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride (PubChem CID 90485398) has the molecular formula C20H23ClF3NO3 and a molecular weight of 417.86 g/mol. Its IUPAC name is 6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
PubChem CID90485398
Molecular FormulaC20H23ClF3NO3
Molecular Weight417.86 g/mol
Exact Mass417.13
IUPAC Name6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
SMILESCCOc1cc2c(cc1OCC)C(c1cccc(OC(F)(F)F)c1)NCC2.Cl
InChIInChI=1S/C20H22F3NO3.ClH/c1-3-25-17-11-13-8-9-24-19(16(13)12-18(17)26-4-2)14-6-5-7-15(10-14)27-20(21,22)23;/h5-7,10-12,19,24H,3-4,8-9H2,1-2H3;1H
InChIKeyWVTGXFYUNDQZGM-UHFFFAOYSA-N
XLogP5.04
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.86
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The IUPAC name of 6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride (CID 90485398) is 6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride.
What is the SMILES notation for 6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The canonical SMILES for 6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride is CCOc1cc2c(cc1OCC)C(c1cccc(OC(F)(F)F)c1)NCC2.Cl.
What is the InChIKey of 6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
The InChIKey is WVTGXFYUNDQZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO3.ClH/c1-3-25-17-11-13-8-9-24-19(16(13)12-18(17)26-4-2)14-6-5-7-15(10-14)27-20(21,22)23;/h5-7,10-12,19,24H,3-4,8-9H2,1-2H3;1H.
What are the key properties of 6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride?
6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride has a molecular weight of 417.86 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride is sourced from PubChem (CID 90485398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).