5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

C18H15ClF3NO2 — CID 156892072

IUPAC5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2c(OCc3cccc(C(F)(F)F)c3Cl)cccc2C1=O
InChIInChI=1S/C18H15ClF3NO2/c1-23-9-8-12-13(17(23)24)5-3-7-15(12)25-10-11-4-2-6-14(16(11)19)18(20,21)22/h2-7H,8-10H2,1H3
InChIKeyPCEBGSGHVGMAQQ-UHFFFAOYSA-N
MW369.77 g/mol
LogP4.57
Rot. Bonds3

About 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one

5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 156892072) has the molecular formula C18H15ClF3NO2 and a molecular weight of 369.77 g/mol. Its IUPAC name is 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID156892072
Molecular FormulaC18H15ClF3NO2
Molecular Weight369.77 g/mol
Exact Mass369.07
IUPAC Name5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2c(OCc3cccc(C(F)(F)F)c3Cl)cccc2C1=O
InChIInChI=1S/C18H15ClF3NO2/c1-23-9-8-12-13(17(23)24)5-3-7-15(12)25-10-11-4-2-6-14(16(11)19)18(20,21)22/h2-7H,8-10H2,1H3
InChIKeyPCEBGSGHVGMAQQ-UHFFFAOYSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2,3-dimethoxyphenyl)methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 156892023
2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one
CID 156892030
2-methyl-5-propoxy-3,4-dihydroisoquinolin-1-one
CID 3375106
2-fluoro-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]benzonitrile
CID 156892063
4-[(2,4-dichlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one
CID 156892033
5-[(2-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 115982930
4-[(4-chlorophenyl)methoxy]-2-methyl-3H-isoindol-1-one
CID 156892057
4-[(2-fluoro-3-methoxyphenyl)methoxy]-2,3-dihydroinden-1-one
CID 104792196
2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one
CID 2151919
5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152029
5-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152064
2-[(2-methylphenyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
CID 2152225

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 156892072) is 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is CN1CCc2c(OCc3cccc(C(F)(F)F)c3Cl)cccc2C1=O.
What is the InChIKey of 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is PCEBGSGHVGMAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO2/c1-23-9-8-12-13(17(23)24)5-3-7-15(12)25-10-11-4-2-6-14(16(11)19)18(20,21)22/h2-7H,8-10H2,1H3.
What are the key properties of 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one?
5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 369.77 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 156892072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).