3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one

C17H12F3NO2 — CID 118024105

IUPAC3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2)c(OCC(F)(F)F)c2ccccc12
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)10-23-15-12-8-4-5-9-13(12)16(22)21-14(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22)
InChIKeyUJQIVPFMUCVVCJ-UHFFFAOYSA-N
MW319.28 g/mol
LogP4.14
Rot. Bonds3

About 3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one

3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one (PubChem CID 118024105) has the molecular formula C17H12F3NO2 and a molecular weight of 319.28 g/mol. Its IUPAC name is 3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one
PubChem CID118024105
Molecular FormulaC17H12F3NO2
Molecular Weight319.28 g/mol
Exact Mass319.08
IUPAC Name3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2)c(OCC(F)(F)F)c2ccccc12
InChIInChI=1S/C17H12F3NO2/c18-17(19,20)10-23-15-12-8-4-5-9-13(12)16(22)21-14(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22)
InChIKeyUJQIVPFMUCVVCJ-UHFFFAOYSA-N
XLogP4.14
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-oxo-4-phenylmethoxy-2H-isoquinoline-3-carboxylate
CID 2095769
6-fluoro-3-(2-methoxyphenyl)-2H-isoquinolin-1-one
CID 166628842
2-((3-bromo-4-(2,4-difluorobenzyloxy)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)benzamide
CID 11397096
3-benzoyl-4-hydroxy-1(2H)-isoquinolinone
CID 136274369
4-Hydroxy-3-phenyl-2H-isoquinolin-1-one
CID 4271052
3-[2-(hydroxymethyl)phenyl]-2H-isoquinolin-1-one
CID 44575139
3-(4-fluorophenyl)-5-methoxy-2H-isoquinolin-1-one
CID 122205440
N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzamide
CID 2817603
3-(4-Fluoro-phenyl)-4-hydroxy-2H-isoquinolin-1-one
CID 44315705
(4-((Benzyloxy)methyl)piperidin-1-yl)(2-(trifluoromethyl)phenyl)methanone
CID 49677781
4-(2-aminoethoxy)-3-(4-bromophenyl)-7-fluoro-2H-isoquinolin-1-one;hydrochloride
CID 89588629
N-[(S)-methoxy-[2-(4,4,4-trifluorobutyl)phenyl]methyl]benzamide
CID 101876210

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one?
The IUPAC name of 3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one (CID 118024105) is 3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one?
The canonical SMILES for 3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one is O=c1[nH]c(-c2ccccc2)c(OCC(F)(F)F)c2ccccc12.
What is the InChIKey of 3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one?
The InChIKey is UJQIVPFMUCVVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO2/c18-17(19,20)10-23-15-12-8-4-5-9-13(12)16(22)21-14(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22).
What are the key properties of 3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one?
3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one has a molecular weight of 319.28 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(2,2,2-trifluoroethoxy)-2H-isoquinolin-1-one is sourced from PubChem (CID 118024105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).