7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one

C17H17F3N2O — CID 23086730

IUPAC7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NN=C(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H17F3N2O/c1-16(2)8-14-12(15(23)9-16)7-13(21-22-14)10-4-3-5-11(6-10)17(18,19)20/h3-6,22H,7-9H2,1-2H3
InChIKeyGRNOOERFCKRNFM-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.05
Rot. Bonds1

About 7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one

7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one (PubChem CID 23086730) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one
PubChem CID23086730
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NN=C(c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H17F3N2O/c1-16(2)8-14-12(15(23)9-16)7-13(21-22-14)10-4-3-5-11(6-10)17(18,19)20/h3-6,22H,7-9H2,1-2H3
InChIKeyGRNOOERFCKRNFM-UHFFFAOYSA-N
XLogP4.05
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one?
The IUPAC name of 7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one (CID 23086730) is 7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one.
What is the SMILES notation for 7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one?
The canonical SMILES for 7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one is CC1(C)CC(=O)C2=C(C1)NN=C(c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of 7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one?
The InChIKey is GRNOOERFCKRNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-16(2)8-14-12(15(23)9-16)7-13(21-22-14)10-4-3-5-11(6-10)17(18,19)20/h3-6,22H,7-9H2,1-2H3.
What are the key properties of 7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one?
7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one has a molecular weight of 322.33 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-3-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydrocinnolin-5-one is sourced from PubChem (CID 23086730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).