2,2-difluoroacetate;tributyl(methyl)azanium

C15H31F2NO2 — CID 127262882

IUPAC2,2-difluoroacetate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.O=C([O-])C(F)F
InChIInChI=1S/C13H30N.C2H2F2O2/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;3-1(4)2(5)6/h5-13H2,1-4H3;1H,(H,5,6)/q+1;/p-1
InChIKeyVAOJZXCSHCBYFL-UHFFFAOYSA-M
MW295.41 g/mol
LogP2.83
Rot. Bonds10

About 2,2-difluoroacetate;tributyl(methyl)azanium

2,2-difluoroacetate;tributyl(methyl)azanium (PubChem CID 127262882) has the molecular formula C15H31F2NO2 and a molecular weight of 295.41 g/mol. Its IUPAC name is 2,2-difluoroacetate;tributyl(methyl)azanium.

Molecular Properties

Compound Name2,2-difluoroacetate;tributyl(methyl)azanium
PubChem CID127262882
Molecular FormulaC15H31F2NO2
Molecular Weight295.41 g/mol
Exact Mass295.23
IUPAC Name2,2-difluoroacetate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.O=C([O-])C(F)F
InChIInChI=1S/C13H30N.C2H2F2O2/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;3-1(4)2(5)6/h5-13H2,1-4H3;1H,(H,5,6)/q+1;/p-1
InChIKeyVAOJZXCSHCBYFL-UHFFFAOYSA-M
XLogP2.83
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoroacetate;tributyl(methyl)azanium 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

2-hydroxy-2-oxoacetate;tributyl(methyl)azanium
CID 173028371
decanedioate;bis(tributyl(methyl)azanium)
CID 141445266
propan-2-yl carbonate;tributyl(methyl)azanium
CID 137355880
propanoate;triheptyl(methyl)azanium
CID 139992270
ethyl carbonate;tributyl(methyl)azanium
CID 137355967
methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043
dibutyl-methyl-pentylazanium
CID 21452154
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889
ethanesulfonate;tributyl(methyl)azanium
CID 127262895
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
dibutyl-(3-hydroxypropyl)-methylazanium
CID 58053101
bis(tetrabutylazanium);carbonate
CID 14746847

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroacetate;tributyl(methyl)azanium?
The IUPAC name of 2,2-difluoroacetate;tributyl(methyl)azanium (CID 127262882) is 2,2-difluoroacetate;tributyl(methyl)azanium.
What is the SMILES notation for 2,2-difluoroacetate;tributyl(methyl)azanium?
The canonical SMILES for 2,2-difluoroacetate;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.O=C([O-])C(F)F.
What is the InChIKey of 2,2-difluoroacetate;tributyl(methyl)azanium?
The InChIKey is VAOJZXCSHCBYFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C2H2F2O2/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;3-1(4)2(5)6/h5-13H2,1-4H3;1H,(H,5,6)/q+1;/p-1.
What are the key properties of 2,2-difluoroacetate;tributyl(methyl)azanium?
2,2-difluoroacetate;tributyl(methyl)azanium has a molecular weight of 295.41 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroacetate;tributyl(methyl)azanium is sourced from PubChem (CID 127262882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).