ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate

C14H16F3N2O6P — CID 165111160

IUPACethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate
SMILESCCOP(=O)(O)c1c[n+](CCO)nc2ccccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H15N2O4P.C2HF3O2/c1-2-18-19(16,17)12-9-14(7-8-15)13-11-6-4-3-5-10(11)12;3-2(4,5)1(6)7/h3-6,9,15H,2,7-8H2,1H3;(H,6,7)
InChIKeyHASQTMIECKZNLY-UHFFFAOYSA-N
MW396.26 g/mol
LogP-0.34
Rot. Bonds5

About ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate

ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate (PubChem CID 165111160) has the molecular formula C14H16F3N2O6P and a molecular weight of 396.26 g/mol. Its IUPAC name is ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate
PubChem CID165111160
Molecular FormulaC14H16F3N2O6P
Molecular Weight396.26 g/mol
Exact Mass396.07
IUPAC Nameethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate
SMILESCCOP(=O)(O)c1c[n+](CCO)nc2ccccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C12H15N2O4P.C2HF3O2/c1-2-18-19(16,17)12-9-14(7-8-15)13-11-6-4-3-5-10(11)12;3-2(4,5)1(6)7/h3-6,9,15H,2,7-8H2,1H3;(H,6,7)
InChIKeyHASQTMIECKZNLY-UHFFFAOYSA-N
XLogP-0.34
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate 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

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
2-(Diethoxyphosphorylmethyl)cinnolin-2-ium;methyl 2,2,2-trifluoroacetate
CID 153614481
4-Cinnolin-2-ium-2-ylbutanoic acid;methyl 2,2,2-trifluoroacetate
CID 153614510
3-Cinnolin-2-ium-2-ylpropan-1-ol;methyl 2,2,2-trifluoroacetate
CID 153614519
3-Cinnolin-2-ium-2-ylbutanoic acid;2,2,2-trifluoroacetate
CID 153614530
3-Cinnolin-2-ium-2-ylbutanoic acid;methyl 2,2,2-trifluoroacetate
CID 153614567
(3S)-4-cinnolin-2-ium-2-yl-3-hydroxybutanenitrile;2,2,2-trifluoroacetate
CID 153614576
(2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoic acid;2,2,2-trifluoroacetate
CID 153614579
2-(Diethoxyphosphorylmethyl)cinnolin-2-ium;2,2,2-trifluoroacetate
CID 153614592
3-(4-Cinnolin-3-ylpyridazin-1-ium-1-yl)propanoic acid;methyl 2,2,2-trifluoroacetate
CID 154673329
Ethoxy-[2-(2-methylcinnolin-2-ium-4-yl)ethyl]phosphinic acid;2,2,2-trifluoroacetate
CID 154679281

Frequently Asked Questions

What is the IUPAC name of ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate?
The IUPAC name of ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate (CID 165111160) is ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate?
The canonical SMILES for ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate is CCOP(=O)(O)c1c[n+](CCO)nc2ccccc12.O=C([O-])C(F)(F)F.
What is the InChIKey of ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate?
The InChIKey is HASQTMIECKZNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O4P.C2HF3O2/c1-2-18-19(16,17)12-9-14(7-8-15)13-11-6-4-3-5-10(11)12;3-2(4,5)1(6)7/h3-6,9,15H,2,7-8H2,1H3;(H,6,7).
What are the key properties of ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate?
ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate has a molecular weight of 396.26 g/mol, XLogP of -0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[2-(2-hydroxyethyl)cinnolin-2-ium-4-yl]phosphinic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 165111160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).