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

C10H6F3NO — CID 67520601

IUPAC5-(trifluoromethyl)-2H-isoquinolin-3-one
SMILESO=c1cc2c(C(F)(F)F)cccc2c[nH]1
InChIInChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-6-5-14-9(15)4-7(6)8/h1-5H,(H,14,15)
InChIKeyFYDAYASVSFQNDS-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.55
Rot. Bonds

About 5-(trifluoromethyl)-2H-isoquinolin-3-one

5-(trifluoromethyl)-2H-isoquinolin-3-one (PubChem CID 67520601) has the molecular formula C10H6F3NO and a molecular weight of 213.16 g/mol. Its IUPAC name is 5-(trifluoromethyl)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-2H-isoquinolin-3-one
PubChem CID67520601
Molecular FormulaC10H6F3NO
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name5-(trifluoromethyl)-2H-isoquinolin-3-one
SMILESO=c1cc2c(C(F)(F)F)cccc2c[nH]1
InChIInChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-6-5-14-9(15)4-7(6)8/h1-5H,(H,14,15)
InChIKeyFYDAYASVSFQNDS-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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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-2H-isoquinolin-3-one?
The IUPAC name of 5-(trifluoromethyl)-2H-isoquinolin-3-one (CID 67520601) is 5-(trifluoromethyl)-2H-isoquinolin-3-one.
What is the SMILES notation for 5-(trifluoromethyl)-2H-isoquinolin-3-one?
The canonical SMILES for 5-(trifluoromethyl)-2H-isoquinolin-3-one is O=c1cc2c(C(F)(F)F)cccc2c[nH]1.
What is the InChIKey of 5-(trifluoromethyl)-2H-isoquinolin-3-one?
The InChIKey is FYDAYASVSFQNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-6-5-14-9(15)4-7(6)8/h1-5H,(H,14,15).
What are the key properties of 5-(trifluoromethyl)-2H-isoquinolin-3-one?
5-(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 5-(trifluoromethyl)-2H-isoquinolin-3-one is sourced from PubChem (CID 67520601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).