bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate

C8H11F8O4P — CID 161005939

IUPACbis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate
SMILESCC(F)(F)C(F)(F)COP(=O)(O)OCC(F)(F)C(C)(F)F
InChIInChI=1S/C8H11F8O4P/c1-5(9,10)7(13,14)3-19-21(17,18)20-4-8(15,16)6(2,11)12/h3-4H2,1-2H3,(H,17,18)
InChIKeyTWMQDUZDMUNJLC-UHFFFAOYSA-N
MW354.13 g/mol
LogP3.70
Rot. Bonds8

About bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate

bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate (PubChem CID 161005939) has the molecular formula C8H11F8O4P and a molecular weight of 354.13 g/mol. Its IUPAC name is bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate
PubChem CID161005939
Molecular FormulaC8H11F8O4P
Molecular Weight354.13 g/mol
Exact Mass354.03
IUPAC Namebis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate
SMILESCC(F)(F)C(F)(F)COP(=O)(O)OCC(F)(F)C(C)(F)F
InChIInChI=1S/C8H11F8O4P/c1-5(9,10)7(13,14)3-19-21(17,18)20-4-8(15,16)6(2,11)12/h3-4H2,1-2H3,(H,17,18)
InChIKeyTWMQDUZDMUNJLC-UHFFFAOYSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.13
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate 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(2,2,2-trifluoroethyl) hydrogen phosphate;methanamine
CID 171929952
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate
CID 165364264
bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-methylmethanamine
CID 118073252
ethene;methyl 2,2,2-trifluoroethyl hydrogen phosphate
CID 161228168
1,1-difluoroethylphosphonic acid
CID 23183684
bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine
CID 171928293
2,2,3,3-tetrafluoro-1-methoxybutane
CID 59343885
propan-2-yl 2,2,2-trifluoroethyl hydrogen phosphate
CID 10059393
2,2,2-trifluoroethyl trimethylsilyl hydrogen phosphate
CID 174547612
[(2-amino-2-methylpropoxy)-hydroxyphosphoryl] (2-amino-2-methylpropyl) hydrogen phosphate
CID 102093654
alumane;fluoro 2,2,2-trifluoroethyl hydrogen phosphate
CID 175262525
(3,3,4,6,6,6-hexafluoro-2-methylhexan-2-yl)phosphonic acid
CID 150136088

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate?
The IUPAC name of bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate (CID 161005939) is bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate.
What is the SMILES notation for bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate?
The canonical SMILES for bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate is CC(F)(F)C(F)(F)COP(=O)(O)OCC(F)(F)C(C)(F)F.
What is the InChIKey of bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate?
The InChIKey is TWMQDUZDMUNJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F8O4P/c1-5(9,10)7(13,14)3-19-21(17,18)20-4-8(15,16)6(2,11)12/h3-4H2,1-2H3,(H,17,18).
What are the key properties of bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate?
bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate has a molecular weight of 354.13 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate is sourced from PubChem (CID 161005939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).