(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

C19H22F2NO2+ — CID 6919756

IUPAC(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1cccc(F)c1F)[NH2+]CC2
InChIInChI=1S/C19H21F2NO2/c1-3-23-16-10-12-8-9-22-19(14(12)11-17(16)24-4-2)13-6-5-7-15(20)18(13)21/h5-7,10-11,19,22H,3-4,8-9H2,1-2H3/p+1/t19-/m1/s1
InChIKeyZYLVZISPGHPFAC-LJQANCHMSA-O
MW334.39 g/mol
LogP2.97
Rot. Bonds5

About (1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 6919756) has the molecular formula C19H22F2NO2+ and a molecular weight of 334.39 g/mol. Its IUPAC name is (1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID6919756
Molecular FormulaC19H22F2NO2+
Molecular Weight334.39 g/mol
Exact Mass334.16
IUPAC Name(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1cccc(F)c1F)[NH2+]CC2
InChIInChI=1S/C19H21F2NO2/c1-3-23-16-10-12-8-9-22-19(14(12)11-17(16)24-4-2)13-6-5-7-15(20)18(13)21/h5-7,10-11,19,22H,3-4,8-9H2,1-2H3/p+1/t19-/m1/s1
InChIKeyZYLVZISPGHPFAC-LJQANCHMSA-O
XLogP2.97
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6973816
(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
(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921364
5-chloro-2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]aniline
CID 6934570
(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-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 6919756) is (1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is CCOc1cc2c(cc1OCC)[C@@H](c1cccc(F)c1F)[NH2+]CC2.
What is the InChIKey of (1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is ZYLVZISPGHPFAC-LJQANCHMSA-O. The full InChI is InChI=1S/C19H21F2NO2/c1-3-23-16-10-12-8-9-22-19(14(12)11-17(16)24-4-2)13-6-5-7-15(20)18(13)21/h5-7,10-11,19,22H,3-4,8-9H2,1-2H3/p+1/t19-/m1/s1.
What are the key properties of (1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 334.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 6919756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).