6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one

C9H9F3N2O — CID 64754858

IUPAC6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
SMILESO=c1cc2c(n[nH]1)CCC(C(F)(F)F)C2
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)6-1-2-7-5(3-6)4-8(15)14-13-7/h4,6H,1-3H2,(H,14,15)
InChIKeyVKIGUXNTTSKKBT-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.44
Rot. Bonds

About 6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one

6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one (PubChem CID 64754858) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is 6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
PubChem CID64754858
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
SMILESO=c1cc2c(n[nH]1)CCC(C(F)(F)F)C2
InChIInChI=1S/C9H9F3N2O/c10-9(11,12)6-1-2-7-5(3-6)4-8(15)14-13-7/h4,6H,1-3H2,(H,14,15)
InChIKeyVKIGUXNTTSKKBT-UHFFFAOYSA-N
XLogP1.44
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The IUPAC name of 6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one (CID 64754858) is 6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one.
What is the SMILES notation for 6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The canonical SMILES for 6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one is O=c1cc2c(n[nH]1)CCC(C(F)(F)F)C2.
What is the InChIKey of 6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The InChIKey is VKIGUXNTTSKKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O/c10-9(11,12)6-1-2-7-5(3-6)4-8(15)14-13-7/h4,6H,1-3H2,(H,14,15).
What are the key properties of 6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one has a molecular weight of 218.18 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one is sourced from PubChem (CID 64754858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).