3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one

C15H13F3N2O — CID 23086663

IUPAC3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one
SMILESO=C1CCCC2=C1CC(c1cccc(C(F)(F)F)c1)=NN2
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)10-4-1-3-9(7-10)13-8-11-12(19-20-13)5-2-6-14(11)21/h1,3-4,7,19H,2,5-6,8H2
InChIKeyPGDYNSXQGYYSOA-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.41
Rot. Bonds1

About 3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one

3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one (PubChem CID 23086663) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one
PubChem CID23086663
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one
SMILESO=C1CCCC2=C1CC(c1cccc(C(F)(F)F)c1)=NN2
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)10-4-1-3-9(7-10)13-8-11-12(19-20-13)5-2-6-14(11)21/h1,3-4,7,19H,2,5-6,8H2
InChIKeyPGDYNSXQGYYSOA-UHFFFAOYSA-N
XLogP3.41
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one (CID 23086663) is 3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one is O=C1CCCC2=C1CC(c1cccc(C(F)(F)F)c1)=NN2.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one?
The InChIKey is PGDYNSXQGYYSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)10-4-1-3-9(7-10)13-8-11-12(19-20-13)5-2-6-14(11)21/h1,3-4,7,19H,2,5-6,8H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one?
3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one has a molecular weight of 294.28 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one is sourced from PubChem (CID 23086663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).