2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C21H20F3NO3 — CID 169116390

IUPAC2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CC1COC1)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H20F3NO3/c22-21(23,24)17-2-5-18(6-3-17)28-19-4-1-15-7-8-25(11-16(15)10-19)20(26)9-14-12-27-13-14/h1-6,10,14H,7-9,11-13H2
InChIKeyOTLQZFLQASHMKZ-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.42
Rot. Bonds4

About 2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 169116390) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID169116390
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(CC1COC1)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H20F3NO3/c22-21(23,24)17-2-5-18(6-3-17)28-19-4-1-15-7-8-25(11-16(15)10-19)20(26)9-14-12-27-13-14/h1-6,10,14H,7-9,11-13H2
InChIKeyOTLQZFLQASHMKZ-UHFFFAOYSA-N
XLogP4.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

[2-oxo-2-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]urea
CID 169116242
prop-1-en-2-yl 7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169116381
7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482125
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]ethanone
CID 171998605
N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 72860665
acetylene;5-amino-1-[7-[3-fluoro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 169116173
N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 169116159
1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
2-prop-2-enoyl-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174238128
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975028
[3-(hydroxymethyl)pyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974772

Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 169116390) is 2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(CC1COC1)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of 2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is OTLQZFLQASHMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c22-21(23,24)17-2-5-18(6-3-17)28-19-4-1-15-7-8-25(11-16(15)10-19)20(26)9-14-12-27-13-14/h1-6,10,14H,7-9,11-13H2.
What are the key properties of 2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 391.39 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-yl)-1-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 169116390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).