(1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C20H23F3NO2+ — CID 6973816

IUPAC(1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccccc1C(F)(F)F)[NH2+]CC2
InChIInChI=1S/C20H22F3NO2/c1-3-25-17-11-13-9-10-24-19(15(13)12-18(17)26-4-2)14-7-5-6-8-16(14)20(21,22)23/h5-8,11-12,19,24H,3-4,9-10H2,1-2H3/p+1/t19-/m0/s1
InChIKeyZDZHGASVMDLROP-IBGZPJMESA-O
MW366.40 g/mol
LogP3.71
Rot. Bonds5

About (1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

(1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 6973816) has the molecular formula C20H23F3NO2+ and a molecular weight of 366.40 g/mol. Its IUPAC name is (1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID6973816
Molecular FormulaC20H23F3NO2+
Molecular Weight366.40 g/mol
Exact Mass366.17
IUPAC Name(1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OCC)[C@H](c1ccccc1C(F)(F)F)[NH2+]CC2
InChIInChI=1S/C20H22F3NO2/c1-3-25-17-11-13-9-10-24-19(15(13)12-18(17)26-4-2)14-7-5-6-8-16(14)20(21,22)23/h5-8,11-12,19,24H,3-4,9-10H2,1-2H3/p+1/t19-/m0/s1
InChIKeyZDZHGASVMDLROP-IBGZPJMESA-O
XLogP3.71
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919756
(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919732
(1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6960946
(1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6929299
2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile
CID 7157148
(2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate
CID 7290146
2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol
CID 674048
6,7-diethoxy-1-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485238
(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733
(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921364
6,7-diethoxy-1-[3-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485398
7-ethoxy-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 3261265

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 6973816) is (1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is CCOc1cc2c(cc1OCC)[C@H](c1ccccc1C(F)(F)F)[NH2+]CC2.
What is the InChIKey of (1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is ZDZHGASVMDLROP-IBGZPJMESA-O. The full InChI is InChI=1S/C20H22F3NO2/c1-3-25-17-11-13-9-10-24-19(15(13)12-18(17)26-4-2)14-7-5-6-8-16(14)20(21,22)23/h5-8,11-12,19,24H,3-4,9-10H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of (1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
(1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 366.40 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 6973816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).