butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate

C15H18F3N2O5P — CID 167698480

IUPACbutoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate
SMILESCCCCOP(=O)(O)c1c[n+](C)nc2ccccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H17N2O3P.C2HF3O2/c1-3-4-9-18-19(16,17)13-10-15(2)14-12-8-6-5-7-11(12)13;3-2(4,5)1(6)7/h5-8,10H,3-4,9H2,1-2H3;(H,6,7)
InChIKeyRKEVUYSYJQLUAX-UHFFFAOYSA-N
MW394.29 g/mol
LogP0.99
Rot. Bonds5

About butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate

butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate (PubChem CID 167698480) has the molecular formula C15H18F3N2O5P and a molecular weight of 394.29 g/mol. Its IUPAC name is butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebutoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate
PubChem CID167698480
Molecular FormulaC15H18F3N2O5P
Molecular Weight394.29 g/mol
Exact Mass394.09
IUPAC Namebutoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate
SMILESCCCCOP(=O)(O)c1c[n+](C)nc2ccccc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C13H17N2O3P.C2HF3O2/c1-3-4-9-18-19(16,17)13-10-15(2)14-12-8-6-5-7-11(12)13;3-2(4,5)1(6)7/h5-8,10H,3-4,9H2,1-2H3;(H,6,7)
InChIKeyRKEVUYSYJQLUAX-UHFFFAOYSA-N
XLogP0.99
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
3-Cinnolin-2-ium-2-yl-2,2-dimethylpropanoic acid;2,2,2-trifluoroacetate
CID 154943624

Frequently Asked Questions

What is the IUPAC name of butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate?
The IUPAC name of butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate (CID 167698480) is butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate?
The canonical SMILES for butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate is CCCCOP(=O)(O)c1c[n+](C)nc2ccccc12.O=C([O-])C(F)(F)F.
What is the InChIKey of butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate?
The InChIKey is RKEVUYSYJQLUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O3P.C2HF3O2/c1-3-4-9-18-19(16,17)13-10-15(2)14-12-8-6-5-7-11(12)13;3-2(4,5)1(6)7/h5-8,10H,3-4,9H2,1-2H3;(H,6,7).
What are the key properties of butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate?
butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate has a molecular weight of 394.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 167698480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).