2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one

C9H9F3N2O — CID 168798762

IUPAC2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1C(F)(F)F)CCCC2
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)14-8(15)5-6-3-1-2-4-7(6)13-14/h5H,1-4H2
InChIKeyXFHVXCSCGVCGOB-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.60
Rot. Bonds

About 2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one

2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 168798762) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID168798762
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1C(F)(F)F)CCCC2
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)14-8(15)5-6-3-1-2-4-7(6)13-14/h5H,1-4H2
InChIKeyXFHVXCSCGVCGOB-UHFFFAOYSA-N
XLogP1.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one (CID 168798762) is 2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1C(F)(F)F)CCCC2.
What is the InChIKey of 2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is XFHVXCSCGVCGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)14-8(15)5-6-3-1-2-4-7(6)13-14/h5H,1-4H2.
What are the key properties of 2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one?
2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 218.18 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 168798762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).