7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one

C16H18F3N2O+ — CID 87468325

IUPAC7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one
SMILESCC1=C[N+](C)(C)C2CCc3c(C(F)(F)F)cc(=O)[nH]c3C2=C1
InChIInChI=1S/C16H17F3N2O/c1-9-6-11-13(21(2,3)8-9)5-4-10-12(16(17,18)19)7-14(22)20-15(10)11/h6-8,13H,4-5H2,1-3H3/p+1
InChIKeyJSFQJXRLWCSCDM-UHFFFAOYSA-O
MW311.33 g/mol
LogP3.09
Rot. Bonds

About 7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one

7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one (PubChem CID 87468325) has the molecular formula C16H18F3N2O+ and a molecular weight of 311.33 g/mol. Its IUPAC name is 7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one.

Molecular Properties

Compound Name7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one
PubChem CID87468325
Molecular FormulaC16H18F3N2O+
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one
SMILESCC1=C[N+](C)(C)C2CCc3c(C(F)(F)F)cc(=O)[nH]c3C2=C1
InChIInChI=1S/C16H17F3N2O/c1-9-6-11-13(21(2,3)8-9)5-4-10-12(16(17,18)19)7-14(22)20-15(10)11/h6-8,13H,4-5H2,1-3H3/p+1
InChIKeyJSFQJXRLWCSCDM-UHFFFAOYSA-O
XLogP3.09
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one?
The IUPAC name of 7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one (CID 87468325) is 7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one.
What is the SMILES notation for 7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one?
The canonical SMILES for 7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one is CC1=C[N+](C)(C)C2CCc3c(C(F)(F)F)cc(=O)[nH]c3C2=C1.
What is the InChIKey of 7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one?
The InChIKey is JSFQJXRLWCSCDM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17F3N2O/c1-9-6-11-13(21(2,3)8-9)5-4-10-12(16(17,18)19)7-14(22)20-15(10)11/h6-8,13H,4-5H2,1-3H3/p+1.
What are the key properties of 7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one?
7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one has a molecular weight of 311.33 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,9-trimethyl-4-(trifluoromethyl)-1,5,6,6a-tetrahydro-1,7-phenanthrolin-7-ium-2-one is sourced from PubChem (CID 87468325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).