(2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid

C11H11F3N2O3P+ — CID 164838817

IUPAC(2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid
SMILESC[n+]1cc(P(=O)(O)OCC(F)(F)F)c2ccccc2n1
InChIInChI=1S/C11H10F3N2O3P/c1-16-6-10(8-4-2-3-5-9(8)15-16)20(17,18)19-7-11(12,13)14/h2-6H,7H2,1H3/p+1
InChIKeyABEOHBIMEZMKIB-UHFFFAOYSA-O
MW307.19 g/mol
LogP1.45
Rot. Bonds3

About (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid

(2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid (PubChem CID 164838817) has the molecular formula C11H11F3N2O3P+ and a molecular weight of 307.19 g/mol. Its IUPAC name is (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid.

Molecular Properties

Compound Name(2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid
PubChem CID164838817
Molecular FormulaC11H11F3N2O3P+
Molecular Weight307.19 g/mol
Exact Mass307.05
IUPAC Name(2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid
SMILESC[n+]1cc(P(=O)(O)OCC(F)(F)F)c2ccccc2n1
InChIInChI=1S/C11H10F3N2O3P/c1-16-6-10(8-4-2-3-5-9(8)15-16)20(17,18)19-7-11(12,13)14/h2-6H,7H2,1H3/p+1
InChIKeyABEOHBIMEZMKIB-UHFFFAOYSA-O
XLogP1.45
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid with MolForge

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

Launch Full Analysis

Related Compounds

1,4-Dimethylcinnolin-1-ium iodide
CID 36195
1-Diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline
CID 138979875
Diethyl 1-(quinolin-3-yl)ethenyl-phosphonate
CID 23421662
1-Methylcinnolin-1-iumiodide
CID 20087544
6-Trifluoromethyl-quinoline-3-phosphonic acid diethyl ester
CID 23206536
6-Trifluoromethyl-quinoline-4-phosphonic acid diethyl ester
CID 23206554
Difluoromethylphosphonic acid;quinoline
CID 66659160
Butan-2-yloxy-[6-(trifluoromethyl)quinolin-3-yl]phosphinic acid
CID 88336257
Butan-2-yloxy-[6-(trifluoromethyl)quinolin-4-yl]phosphinic acid
CID 88336369
2-Cinnolin-2-ium-2-ylethyl(trifluoromethylsulfonyl)azanide
CID 152030613
Methyl 4-cinnolin-2-ium-2-ylbutanoate;2,2,2-trifluoroacetate
CID 153614474
3-Cinnolin-2-ium-2-yl-2,2-dimethylpropanoic acid;methyl 2,2,2-trifluoroacetate
CID 153614477

Frequently Asked Questions

What is the IUPAC name of (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid?
The IUPAC name of (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid (CID 164838817) is (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid.
What is the SMILES notation for (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid?
The canonical SMILES for (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid is C[n+]1cc(P(=O)(O)OCC(F)(F)F)c2ccccc2n1.
What is the InChIKey of (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid?
The InChIKey is ABEOHBIMEZMKIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10F3N2O3P/c1-16-6-10(8-4-2-3-5-9(8)15-16)20(17,18)19-7-11(12,13)14/h2-6H,7H2,1H3/p+1.
What are the key properties of (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid?
(2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid has a molecular weight of 307.19 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinic acid is sourced from PubChem (CID 164838817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).