8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one

C18H13ClF3NO2 — CID 122538501

IUPAC8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
SMILESCCc1cc2cccc(Cl)c2c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H13ClF3NO2/c1-2-12-10-11-4-3-5-15(19)16(11)17(24)23(12)13-6-8-14(9-7-13)25-18(20,21)22/h3-10H,2H2,1H3
InChIKeyNZIPDALFAFXCNS-UHFFFAOYSA-N
MW367.75 g/mol
LogP5.11
Rot. Bonds3

About 8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one

8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one (PubChem CID 122538501) has the molecular formula C18H13ClF3NO2 and a molecular weight of 367.75 g/mol. Its IUPAC name is 8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
PubChem CID122538501
Molecular FormulaC18H13ClF3NO2
Molecular Weight367.75 g/mol
Exact Mass367.06
IUPAC Name8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
SMILESCCc1cc2cccc(Cl)c2c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H13ClF3NO2/c1-2-12-10-11-4-3-5-15(19)16(11)17(24)23(12)13-6-8-14(9-7-13)25-18(20,21)22/h3-10H,2H2,1H3
InChIKeyNZIPDALFAFXCNS-UHFFFAOYSA-N
XLogP5.11
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.75
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-8-methyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
CID 147726642
2-(3,4-difluorophenyl)-3-ethyl-8-fluoroisoquinolin-1-one
CID 144835469
2-(2-aminosulfanylethyl)-8-chloro-3-ethylisoquinolin-1-one
CID 144823947
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;2-fluoro-7H-purin-6-amine
CID 144620561
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-(2-methyltetrazol-5-yl)pyrimidine-4,6-diamine
CID 144810828
8-chloro-3-ethyl-2-phenylisoquinolin-1-one;5-methylsulfonylpyrimidine-2,4-diamine
CID 144543957
4-amino-7,8-dihydro-6H-pyrido[2,3-d]pyrimidin-5-one;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145212601
1-chloro-2-ethyl-4-(trifluoromethoxy)benzene
CID 70889099
2-aminopyrazolo[1,5-a]pyridine-3-carboxamide;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145415656
3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235928
8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
CID 144824176
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] N-tert-butylcarbamate
CID 175036290

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one (CID 122538501) is 8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one is CCc1cc2cccc(Cl)c2c(=O)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one?
The InChIKey is NZIPDALFAFXCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO2/c1-2-12-10-11-4-3-5-15(19)16(11)17(24)23(12)13-6-8-14(9-7-13)25-18(20,21)22/h3-10H,2H2,1H3.
What are the key properties of 8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one?
8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one has a molecular weight of 367.75 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-ethyl-2-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one is sourced from PubChem (CID 122538501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).