6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

C13H16F3NO — CID 174915257

IUPAC6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(CC(F)(F)F)C2C
InChIInChI=1S/C13H16F3NO/c1-9-12-4-3-11(18-2)7-10(12)5-6-17(9)8-13(14,15)16/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeySYZNPTFAPWSCMW-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.18
Rot. Bonds2

About 6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 174915257) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID174915257
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(CC(F)(F)F)C2C
InChIInChI=1S/C13H16F3NO/c1-9-12-4-3-11(18-2)7-10(12)5-6-17(9)8-13(14,15)16/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeySYZNPTFAPWSCMW-UHFFFAOYSA-N
XLogP3.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 83956705
6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-amine
CID 174915325
2-[(2-fluorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 69179698
6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 174915912
N-ethyl-N-[[1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methyl]ethanamine
CID 112721623
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223
2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
CID 167840344
6-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110314273
(3,5-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314237
N-butan-2-yl-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110633711
6-methoxy-2-[2-(2-methoxyethoxy)ethylsulfonyl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 110633742
1-(5-ethyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 22292778

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (CID 174915257) is 6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(CC(F)(F)F)C2C.
What is the InChIKey of 6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is SYZNPTFAPWSCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-9-12-4-3-11(18-2)7-10(12)5-6-17(9)8-13(14,15)16/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 259.27 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174915257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).