7-(trifluoromethyl)-7H-isoquinolin-1-one

C10H6F3NO — CID 178185920

IUPAC7-(trifluoromethyl)-7H-isoquinolin-1-one
SMILESO=C1N=CC=C2C=CC(C(F)(F)F)C=C12
InChIInChI=1S/C10H6F3NO/c11-10(12,13)7-2-1-6-3-4-14-9(15)8(6)5-7/h1-5,7H
InChIKeyAJAIRMHVMWWWMZ-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.20
Rot. Bonds

About 7-(trifluoromethyl)-7H-isoquinolin-1-one

7-(trifluoromethyl)-7H-isoquinolin-1-one (PubChem CID 178185920) has the molecular formula C10H6F3NO and a molecular weight of 213.16 g/mol. Its IUPAC name is 7-(trifluoromethyl)-7H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(trifluoromethyl)-7H-isoquinolin-1-one
PubChem CID178185920
Molecular FormulaC10H6F3NO
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name7-(trifluoromethyl)-7H-isoquinolin-1-one
SMILESO=C1N=CC=C2C=CC(C(F)(F)F)C=C12
InChIInChI=1S/C10H6F3NO/c11-10(12,13)7-2-1-6-3-4-14-9(15)8(6)5-7/h1-5,7H
InChIKeyAJAIRMHVMWWWMZ-UHFFFAOYSA-N
XLogP2.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Cyclopenta[d]pyridon
CID 91450060
1,5-Dihydroisoquinolinone
CID 141331472
Cyclohepta[c]pyridin-1-one
CID 132279945
5-fluoro-5H-isoquinolin-1-one
CID 71303754
6-fluoro-8aH-isoquinolin-1-one
CID 72210889
7-(trifluoromethyl)-8aH-isoquinolin-1-one
CID 72211761
6-(trifluoromethyl)-8aH-isoquinolin-1-one
CID 72211762
6,7-Difluoro-7h-isoquinolin-1-one
CID 72212541
6-fluoro-8aH-isoquinolin-3-one
CID 73795662
7-fluoro-8aH-isoquinolin-1-one
CID 73877860
8-fluoro-8aH-isoquinolin-1-one
CID 75089230
3-methyl-7-(trifluoromethyl)-7H-isoquinolin-1-one
CID 156594793

Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-7H-isoquinolin-1-one?
The IUPAC name of 7-(trifluoromethyl)-7H-isoquinolin-1-one (CID 178185920) is 7-(trifluoromethyl)-7H-isoquinolin-1-one.
What is the SMILES notation for 7-(trifluoromethyl)-7H-isoquinolin-1-one?
The canonical SMILES for 7-(trifluoromethyl)-7H-isoquinolin-1-one is O=C1N=CC=C2C=CC(C(F)(F)F)C=C12.
What is the InChIKey of 7-(trifluoromethyl)-7H-isoquinolin-1-one?
The InChIKey is AJAIRMHVMWWWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO/c11-10(12,13)7-2-1-6-3-4-14-9(15)8(6)5-7/h1-5,7H.
What are the key properties of 7-(trifluoromethyl)-7H-isoquinolin-1-one?
7-(trifluoromethyl)-7H-isoquinolin-1-one has a molecular weight of 213.16 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-7H-isoquinolin-1-one is sourced from PubChem (CID 178185920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).