[(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate

C13H21F4O4P — CID 134933097

IUPAC[(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C(/F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C13H21F4O4P/c1-3-19-22(18,20-4-2)21-11(12(14)13(15,16)17)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3/b12-11+
InChIKeyCZXFSBKLDQZCOS-VAWYXSNFSA-N
MW348.27 g/mol
LogP5.51
Rot. Bonds7

About [(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate

[(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate (PubChem CID 134933097) has the molecular formula C13H21F4O4P and a molecular weight of 348.27 g/mol. Its IUPAC name is [(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate
PubChem CID134933097
Molecular FormulaC13H21F4O4P
Molecular Weight348.27 g/mol
Exact Mass348.11
IUPAC Name[(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C(/F)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C13H21F4O4P/c1-3-19-22(18,20-4-2)21-11(12(14)13(15,16)17)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3/b12-11+
InChIKeyCZXFSBKLDQZCOS-VAWYXSNFSA-N
XLogP5.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.27
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate?
The IUPAC name of [(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate (CID 134933097) is [(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate.
What is the SMILES notation for [(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate?
The canonical SMILES for [(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C(/F)C(F)(F)F)C1CCCCC1.
What is the InChIKey of [(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate?
The InChIKey is CZXFSBKLDQZCOS-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H21F4O4P/c1-3-19-22(18,20-4-2)21-11(12(14)13(15,16)17)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3/b12-11+.
What are the key properties of [(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate?
[(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate has a molecular weight of 348.27 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate is sourced from PubChem (CID 134933097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).