(1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

C20H21F4NO2 — CID 58689873

IUPAC(1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](CCc1ccc(C(F)(F)F)c(F)c1)NCC2
InChIInChI=1S/C20H21F4NO2/c1-26-18-10-13-7-8-25-17(14(13)11-19(18)27-2)6-4-12-3-5-15(16(21)9-12)20(22,23)24/h3,5,9-11,17,25H,4,6-8H2,1-2H3/t17-/m0/s1
InChIKeyOUPIOCNXPZKNGY-KRWDZBQOSA-N
MW383.39 g/mol
LogP4.68
Rot. Bonds5

About (1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

(1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 58689873) has the molecular formula C20H21F4NO2 and a molecular weight of 383.39 g/mol. Its IUPAC name is (1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID58689873
Molecular FormulaC20H21F4NO2
Molecular Weight383.39 g/mol
Exact Mass383.15
IUPAC Name(1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](CCc1ccc(C(F)(F)F)c(F)c1)NCC2
InChIInChI=1S/C20H21F4NO2/c1-26-18-10-13-7-8-25-17(14(13)11-19(18)27-2)6-4-12-3-5-15(16(21)9-12)20(22,23)24/h3,5,9-11,17,25H,4,6-8H2,1-2H3/t17-/m0/s1
InChIKeyOUPIOCNXPZKNGY-KRWDZBQOSA-N
XLogP4.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12934313
7-methoxy-1-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4523184
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]ethanol
CID 7157311
(1S)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 10969027
6,7-dimethoxy-1-(3-methoxy-3-methylbutyl)-1,2,3,4-tetrahydroisoquinoline
CID 106777713
(1S)-1-ethyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12665035
(2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine
CID 162550184
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
1-(5-ethyl-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3938747
(1R)-1-[[2-[2-[2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-4,5-dimethoxyphenyl]ethyl]-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 102030471
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 58689873) is (1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)[C@H](CCc1ccc(C(F)(F)F)c(F)c1)NCC2.
What is the InChIKey of (1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is OUPIOCNXPZKNGY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21F4NO2/c1-26-18-10-13-7-8-25-17(14(13)11-19(18)27-2)6-4-12-3-5-15(16(21)9-12)20(22,23)24/h3,5,9-11,17,25H,4,6-8H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
(1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 383.39 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 58689873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).