7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one

C11H7BrF3NO — CID 59420849

IUPAC7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
SMILESO=c1c2cc(Br)ccc2ccn1CC(F)(F)F
InChIInChI=1S/C11H7BrF3NO/c12-8-2-1-7-3-4-16(6-11(13,14)15)10(17)9(7)5-8/h1-5H,6H2
InChIKeyZVDIVNHSMOLBLW-UHFFFAOYSA-N
MW306.08 g/mol
LogP3.33
Rot. Bonds1

About 7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one

7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one (PubChem CID 59420849) has the molecular formula C11H7BrF3NO and a molecular weight of 306.08 g/mol. Its IUPAC name is 7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
PubChem CID59420849
Molecular FormulaC11H7BrF3NO
Molecular Weight306.08 g/mol
Exact Mass304.97
IUPAC Name7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
SMILESO=c1c2cc(Br)ccc2ccn1CC(F)(F)F
InChIInChI=1S/C11H7BrF3NO/c12-8-2-1-7-3-4-16(6-11(13,14)15)10(17)9(7)5-8/h1-5H,6H2
InChIKeyZVDIVNHSMOLBLW-UHFFFAOYSA-N
XLogP3.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.08
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?
The IUPAC name of 7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one (CID 59420849) is 7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one.
What is the SMILES notation for 7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?
The canonical SMILES for 7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one is O=c1c2cc(Br)ccc2ccn1CC(F)(F)F.
What is the InChIKey of 7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?
The InChIKey is ZVDIVNHSMOLBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO/c12-8-2-1-7-3-4-16(6-11(13,14)15)10(17)9(7)5-8/h1-5H,6H2.
What are the key properties of 7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?
7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one has a molecular weight of 306.08 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(2,2,2-trifluoroethyl)isoquinolin-1-one is sourced from PubChem (CID 59420849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).