7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

C16H22F3NO — CID 168846390

IUPAC7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1C(C)(C)C)CN(CC(F)(F)F)CC2
InChIInChI=1S/C16H22F3NO/c1-15(2,3)13-7-12-9-20(10-16(17,18)19)6-5-11(12)8-14(13)21-4/h7-8H,5-6,9-10H2,1-4H3
InChIKeyVLCYZYFRTZRSCP-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.91
Rot. Bonds2

About 7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline

7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 168846390) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID168846390
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1C(C)(C)C)CN(CC(F)(F)F)CC2
InChIInChI=1S/C16H22F3NO/c1-15(2,3)13-7-12-9-20(10-16(17,18)19)6-5-11(12)8-14(13)21-4/h7-8H,5-6,9-10H2,1-4H3
InChIKeyVLCYZYFRTZRSCP-UHFFFAOYSA-N
XLogP3.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropanenitrile
CID 94283341
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-amine
CID 79811611
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpentan-2-amine
CID 60853318
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methylbutanal
CID 62276756
2-(7-chloro-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279846
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031
7-tert-butyl-2-methyl-6-(trideuteriomethoxy)-3,4-dihydro-1H-isoquinoline
CID 168846379
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 60885340
7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 171523202

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline (CID 168846390) is 7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1C(C)(C)C)CN(CC(F)(F)F)CC2.
What is the InChIKey of 7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is VLCYZYFRTZRSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-15(2,3)13-7-12-9-20(10-16(17,18)19)6-5-11(12)8-14(13)21-4/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of 7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline?
7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 301.35 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-6-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 168846390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).