[5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H20F3NO2 — CID 166331683

IUPAC[5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)c1ccc2c(c1)CN(C(=O)c1cc(O)ccc1C(F)(F)F)CC2
InChIInChI=1S/C20H20F3NO2/c1-12(2)14-4-3-13-7-8-24(11-15(13)9-14)19(26)17-10-16(25)5-6-18(17)20(21,22)23/h3-6,9-10,12,25H,7-8,11H2,1-2H3
InChIKeyCATZTDQKMPMFNU-UHFFFAOYSA-N
MW363.38 g/mol
LogP4.73
Rot. Bonds2

About [5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 166331683) has the molecular formula C20H20F3NO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is [5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID166331683
Molecular FormulaC20H20F3NO2
Molecular Weight363.38 g/mol
Exact Mass363.14
IUPAC Name[5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)c1ccc2c(c1)CN(C(=O)c1cc(O)ccc1C(F)(F)F)CC2
InChIInChI=1S/C20H20F3NO2/c1-12(2)14-4-3-13-7-8-24(11-15(13)9-14)19(26)17-10-16(25)5-6-18(17)20(21,22)23/h3-6,9-10,12,25H,7-8,11H2,1-2H3
InChIKeyCATZTDQKMPMFNU-UHFFFAOYSA-N
XLogP4.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

(2,5-dihydroxyphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107724119
(2-fluorophenyl)-[7-(1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 82175783
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
(5-chloro-2-methylphenyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 115532907
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone
CID 107721490
(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82809173
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
[5-hydroxy-2-(trifluoromethyl)phenyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 99792639
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
(3-fluoro-4-pyridinyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 64949904
2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456931
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 [5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 166331683) is [5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC(C)c1ccc2c(c1)CN(C(=O)c1cc(O)ccc1C(F)(F)F)CC2.
What is the InChIKey of [5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is CATZTDQKMPMFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2/c1-12(2)14-4-3-13-7-8-24(11-15(13)9-14)19(26)17-10-16(25)5-6-18(17)20(21,22)23/h3-6,9-10,12,25H,7-8,11H2,1-2H3.
What are the key properties of [5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 363.38 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-(trifluoromethyl)phenyl]-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 166331683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).