7-(trifluoromethyl)-2H-isoquinolin-3-one

C10H6F3NO — CID 67521011

IUPAC7-(trifluoromethyl)-2H-isoquinolin-3-one
SMILESO=c1cc2ccc(C(F)(F)F)cc2c[nH]1
InChIInChI=1S/C10H6F3NO/c11-10(12,13)8-2-1-6-4-9(15)14-5-7(6)3-8/h1-5H,(H,14,15)
InChIKeyPNTPSXAKCKDRRZ-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.55
Rot. Bonds

About 7-(trifluoromethyl)-2H-isoquinolin-3-one

7-(trifluoromethyl)-2H-isoquinolin-3-one (PubChem CID 67521011) has the molecular formula C10H6F3NO and a molecular weight of 213.16 g/mol. Its IUPAC name is 7-(trifluoromethyl)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-(trifluoromethyl)-2H-isoquinolin-3-one
PubChem CID67521011
Molecular FormulaC10H6F3NO
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name7-(trifluoromethyl)-2H-isoquinolin-3-one
SMILESO=c1cc2ccc(C(F)(F)F)cc2c[nH]1
InChIInChI=1S/C10H6F3NO/c11-10(12,13)8-2-1-6-4-9(15)14-5-7(6)3-8/h1-5H,(H,14,15)
InChIKeyPNTPSXAKCKDRRZ-UHFFFAOYSA-N
XLogP2.55
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-Hydroxy-5-(trifluoromethyl)pyridine
CID 147443
2-Hydroxy-4-(trifluoromethyl)pyridine
CID 2775130
3-Hydroxyisoquinoline
CID 2736554
2,3,5,6,7,8-Hexahydroisoquinolin-3-one
CID 14494728
8-Bromo-3-hydroxyisoquinoline
CID 45790178
7-Methyl-2,3-dihydroisoquinolin-3-one
CID 21541258
7-Bromo-3-hydroxyisoquinoline
CID 22268240
6-Bromo-3-hydroxyisoquinoline
CID 46739149
5-Bromo-3-hydroxyisoquinoline
CID 57368525
5-(Trifluoroacetyl)-1,2-dihydropyridin-2-one
CID 57970624
5-(Difluoromethyl)pyridin-2-ol
CID 83854588
5-[chloro(difluoro)methyl]-1H-pyridin-2-one
CID 2315451

Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-2H-isoquinolin-3-one?
The IUPAC name of 7-(trifluoromethyl)-2H-isoquinolin-3-one (CID 67521011) is 7-(trifluoromethyl)-2H-isoquinolin-3-one.
What is the SMILES notation for 7-(trifluoromethyl)-2H-isoquinolin-3-one?
The canonical SMILES for 7-(trifluoromethyl)-2H-isoquinolin-3-one is O=c1cc2ccc(C(F)(F)F)cc2c[nH]1.
What is the InChIKey of 7-(trifluoromethyl)-2H-isoquinolin-3-one?
The InChIKey is PNTPSXAKCKDRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO/c11-10(12,13)8-2-1-6-4-9(15)14-5-7(6)3-8/h1-5H,(H,14,15).
What are the key properties of 7-(trifluoromethyl)-2H-isoquinolin-3-one?
7-(trifluoromethyl)-2H-isoquinolin-3-one has a molecular weight of 213.16 g/mol, XLogP of 2.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-2H-isoquinolin-3-one is sourced from PubChem (CID 67521011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).