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

C16H15F3N2O — CID 4246732

IUPAC7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one
SMILESCC1CC(=O)C2=C(C1)NN=C(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C16H15F3N2O/c1-9-5-14-12(15(22)6-9)8-13(20-21-14)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,9,21H,5-6,8H2,1H3
InChIKeyPVEDHYQWCMJOBJ-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.66
Rot. Bonds1

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

7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one (PubChem CID 4246732) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is 7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one.

Molecular Properties

Compound Name7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one
PubChem CID4246732
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one
SMILESCC1CC(=O)C2=C(C1)NN=C(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C16H15F3N2O/c1-9-5-14-12(15(22)6-9)8-13(20-21-14)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,9,21H,5-6,8H2,1H3
InChIKeyPVEDHYQWCMJOBJ-UHFFFAOYSA-N
XLogP3.66
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one?
The IUPAC name of 7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one (CID 4246732) is 7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one.
What is the SMILES notation for 7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one?
The canonical SMILES for 7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one is CC1CC(=O)C2=C(C1)NN=C(c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of 7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one?
The InChIKey is PVEDHYQWCMJOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O/c1-9-5-14-12(15(22)6-9)8-13(20-21-14)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,9,21H,5-6,8H2,1H3.
What are the key properties of 7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one?
7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one has a molecular weight of 308.30 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-cinnolin-5-one is sourced from PubChem (CID 4246732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).