2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one

C18H10ClF4NO — CID 163211091

IUPAC2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
SMILESC=C(c1cn(-c2c(F)cccc2Cl)c(=O)c2ccccc12)C(F)(F)F
InChIInChI=1S/C18H10ClF4NO/c1-10(18(21,22)23)13-9-24(16-14(19)7-4-8-15(16)20)17(25)12-6-3-2-5-11(12)13/h2-9H,1H2
InChIKeyUJKHLDBIQZRALG-UHFFFAOYSA-N
MW367.73 g/mol
LogP5.36
Rot. Bonds2

About 2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one

2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one (PubChem CID 163211091) has the molecular formula C18H10ClF4NO and a molecular weight of 367.73 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
PubChem CID163211091
Molecular FormulaC18H10ClF4NO
Molecular Weight367.73 g/mol
Exact Mass367.04
IUPAC Name2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
SMILESC=C(c1cn(-c2c(F)cccc2Cl)c(=O)c2ccccc12)C(F)(F)F
InChIInChI=1S/C18H10ClF4NO/c1-10(18(21,22)23)13-9-24(16-14(19)7-4-8-15(16)20)17(25)12-6-3-2-5-11(12)13/h2-9H,1H2
InChIKeyUJKHLDBIQZRALG-UHFFFAOYSA-N
XLogP5.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.73
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one (CID 163211091) is 2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one is C=C(c1cn(-c2c(F)cccc2Cl)c(=O)c2ccccc12)C(F)(F)F.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one?
The InChIKey is UJKHLDBIQZRALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF4NO/c1-10(18(21,22)23)13-9-24(16-14(19)7-4-8-15(16)20)17(25)12-6-3-2-5-11(12)13/h2-9H,1H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one?
2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one has a molecular weight of 367.73 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one is sourced from PubChem (CID 163211091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).