(2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate

C11H10F3N2O3P — CID 164838816

IUPAC(2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate
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
InChIKeyABEOHBIMEZMKIB-UHFFFAOYSA-N
MW306.18 g/mol
LogP0.82
Rot. Bonds3

About (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate

(2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate (PubChem CID 164838816) has the molecular formula C11H10F3N2O3P and a molecular weight of 306.18 g/mol. Its IUPAC name is (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate.

Molecular Properties

Compound Name(2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate
PubChem CID164838816
Molecular FormulaC11H10F3N2O3P
Molecular Weight306.18 g/mol
Exact Mass306.04
IUPAC Name(2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate
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
InChIKeyABEOHBIMEZMKIB-UHFFFAOYSA-N
XLogP0.82
TPSA66.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
2-(Diethoxyphosphorylmethyl)cinnolin-2-ium;methyl 2,2,2-trifluoroacetate
CID 153614481

Frequently Asked Questions

What is the IUPAC name of (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate?
The IUPAC name of (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate (CID 164838816) is (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate.
What is the SMILES notation for (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate?
The canonical SMILES for (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate 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)phosphinate?
The InChIKey is ABEOHBIMEZMKIB-UHFFFAOYSA-N. 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.
What are the key properties of (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate?
(2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate has a molecular weight of 306.18 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcinnolin-2-ium-4-yl)-(2,2,2-trifluoroethoxy)phosphinate is sourced from PubChem (CID 164838816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).