ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate

C11H18F3O5P — CID 11461286

IUPACethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\CP(=O)(OCC)OCC)C(F)(F)F
InChIInChI=1S/C11H18F3O5P/c1-4-17-10(15)7-9(11(12,13)14)8-20(16,18-5-2)19-6-3/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyUBEAGLQGVRPSQN-VQHVLOKHSA-N
MW318.23 g/mol
LogP3.30
Rot. Bonds8

About ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate

ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate (PubChem CID 11461286) has the molecular formula C11H18F3O5P and a molecular weight of 318.23 g/mol. Its IUPAC name is ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate
PubChem CID11461286
Molecular FormulaC11H18F3O5P
Molecular Weight318.23 g/mol
Exact Mass318.08
IUPAC Nameethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\CP(=O)(OCC)OCC)C(F)(F)F
InChIInChI=1S/C11H18F3O5P/c1-4-17-10(15)7-9(11(12,13)14)8-20(16,18-5-2)19-6-3/h7H,4-6,8H2,1-3H3/b9-7+
InChIKeyUBEAGLQGVRPSQN-VQHVLOKHSA-N
XLogP3.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate (CID 11461286) is ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(\CP(=O)(OCC)OCC)C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate?
The InChIKey is UBEAGLQGVRPSQN-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18F3O5P/c1-4-17-10(15)7-9(11(12,13)14)8-20(16,18-5-2)19-6-3/h7H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate?
ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate has a molecular weight of 318.23 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 11461286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).