[2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate

C11H17F6O4P — CID 175473325

IUPAC[2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate
SMILESC=CCOP(=O)(O)OCC(CC)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C11H17F6O4P/c1-3-5-20-22(18,19)21-8-9(4-2,6-10(12,13)14)7-11(15,16)17/h3H,1,4-8H2,2H3,(H,18,19)
InChIKeyJHFYJSWMWPWHPI-UHFFFAOYSA-N
MW358.22 g/mol
LogP4.61
Rot. Bonds9

About [2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate

[2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate (PubChem CID 175473325) has the molecular formula C11H17F6O4P and a molecular weight of 358.22 g/mol. Its IUPAC name is [2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate.

Molecular Properties

Compound Name[2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate
PubChem CID175473325
Molecular FormulaC11H17F6O4P
Molecular Weight358.22 g/mol
Exact Mass358.08
IUPAC Name[2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate
SMILESC=CCOP(=O)(O)OCC(CC)(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C11H17F6O4P/c1-3-5-20-22(18,19)21-8-9(4-2,6-10(12,13)14)7-11(15,16)17/h3H,1,4-8H2,2H3,(H,18,19)
InChIKeyJHFYJSWMWPWHPI-UHFFFAOYSA-N
XLogP4.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl 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

[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate
CID 89278353
bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-butan-2-ylbutan-2-amine
CID 171928293
bis(2,2,2-trifluoroethyl) hydrogen phosphate;methanamine
CID 171929952
bis(2,2,2-trifluoroethyl) hydrogen phosphate;N-methylmethanamine
CID 118073252
methane;prop-2-enyl dihydrogen phosphate
CID 87755414
ethene;methyl 2,2,2-trifluoroethyl hydrogen phosphate
CID 161228168
2,2-bis(hydroxymethyl)butyl dihydrogen phosphate
CID 18755950
bis(2,2,3,3-tetrafluorobutyl) hydrogen phosphate
CID 161005939
2-ethyl-2-[hydroxy(prop-2-enoxy)phosphoryl]butanoic acid
CID 87623083
propan-2-yl 2,2,2-trifluoroethyl hydrogen phosphate
CID 10059393
butyl prop-2-enyl 2,2,2-trifluoroethyl phosphate
CID 166490002
2,2-difluorobutyl dihydrogen phosphate
CID 151010291

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate?
The IUPAC name of [2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate (CID 175473325) is [2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate.
What is the SMILES notation for [2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate?
The canonical SMILES for [2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate is C=CCOP(=O)(O)OCC(CC)(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of [2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate?
The InChIKey is JHFYJSWMWPWHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F6O4P/c1-3-5-20-22(18,19)21-8-9(4-2,6-10(12,13)14)7-11(15,16)17/h3H,1,4-8H2,2H3,(H,18,19).
What are the key properties of [2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate?
[2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate has a molecular weight of 358.22 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate is sourced from PubChem (CID 175473325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).