bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium

C12H24F6NO4P — CID 162246808

IUPACbis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium
SMILESCC[NH+](C(C)C)C(C)C.O=P([O-])(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H19N.C4H5F6O4P/c1-6-9(7(2)3)8(4)5;5-3(6,7)1-13-15(11,12)14-2-4(8,9)10/h7-8H,6H2,1-5H3;1-2H2,(H,11,12)
InChIKeyZXLGMZPCPALPMA-UHFFFAOYSA-N
MW391.29 g/mol
LogP2.32
Rot. Bonds7

About bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium

bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium (PubChem CID 162246808) has the molecular formula C12H24F6NO4P and a molecular weight of 391.29 g/mol. Its IUPAC name is bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Namebis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium
PubChem CID162246808
Molecular FormulaC12H24F6NO4P
Molecular Weight391.29 g/mol
Exact Mass391.13
IUPAC Namebis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium
SMILESCC[NH+](C(C)C)C(C)C.O=P([O-])(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C8H19N.C4H5F6O4P/c1-6-9(7(2)3)8(4)5;5-3(6,7)1-13-15(11,12)14-2-4(8,9)10/h7-8H,6H2,1-5H3;1-2H2,(H,11,12)
InChIKeyZXLGMZPCPALPMA-UHFFFAOYSA-N
XLogP2.32
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)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

bis(bis(2,2,2-trifluoroethyl) phosphate);cobalt(2+)
CID 175761195
fluoro 2,2,2-trifluoroethyl phosphate;tetraethylazanium
CID 175262546
bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine
CID 171928293
propan-2-yl 2,2,2-trifluoroethyl hydrogen phosphate
CID 10059393
2,2-dimethylpropanoate;ethyl-di(propan-2-yl)azanium
CID 87298989
2-[bis(2,2,2-trifluoroethoxy)phosphoryl]-2-methylpropane
CID 58320064
ethyl methyl 2,2,2-trifluoroethyl phosphate
CID 87424600
bis(2,2,2-trifluoroethyl) hydrogen phosphate;methanamine
CID 171929952
2-[propylsulfanyl(2,2,2-trifluoroethoxy)phosphoryl]sulfanylbutane
CID 13343966
dibutyl 2,2,2-trifluoroethyl phosphate
CID 6424864
disodium bis(diethyl phosphate)
CID 57370561
copper bis(diethyl phosphate)
CID 23448356

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium?
The IUPAC name of bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium (CID 162246808) is bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium.
What is the SMILES notation for bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium?
The canonical SMILES for bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium is CC[NH+](C(C)C)C(C)C.O=P([O-])(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium?
The InChIKey is ZXLGMZPCPALPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C4H5F6O4P/c1-6-9(7(2)3)8(4)5;5-3(6,7)1-13-15(11,12)14-2-4(8,9)10/h7-8H,6H2,1-5H3;1-2H2,(H,11,12).
What are the key properties of bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium?
bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium has a molecular weight of 391.29 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trifluoroethyl) phosphate;ethyl-di(propan-2-yl)azanium is sourced from PubChem (CID 162246808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).