ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate

C10H16F3O5P — CID 134933599

IUPACethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C10H16F3O5P/c1-4-16-9(14)7-8(10(11,12)13)19(15,17-5-2)18-6-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyQKQPVEZSMIPCBQ-BQYQJAHWSA-N
MW304.20 g/mol
LogP3.26
Rot. Bonds7

About ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate

ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate (PubChem CID 134933599) has the molecular formula C10H16F3O5P and a molecular weight of 304.20 g/mol. Its IUPAC name is ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
PubChem CID134933599
Molecular FormulaC10H16F3O5P
Molecular Weight304.20 g/mol
Exact Mass304.07
IUPAC Nameethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C10H16F3O5P/c1-4-16-9(14)7-8(10(11,12)13)19(15,17-5-2)18-6-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyQKQPVEZSMIPCBQ-BQYQJAHWSA-N
XLogP3.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.26
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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Related Compounds

ethyl (Z)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
CID 10827041
ethyl (E)-3-diethoxyphosphanyloxy-4,4,4-trifluorobut-2-enoate
CID 134895695
Ethyl 2-(diethoxyphosphinyl)but-2-enoate
CID 89321
3-diethoxyphosphoryl-4-fluoro-2H-furan-5-one
CID 101027860
ethyl (Z)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 101928089
ethyl (Z)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate
CID 101928161
ethyl (Z)-4-diethoxyphosphoryloxy-2-fluorobut-2-enoate
CID 102420417
ethyl (E)-3-diethoxyphosphoryl-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 134933962
ethyl (2E,4E)-2-[bis(2,2,2-trifluoroethoxy)phosphoryl]hexa-2,4-dienoate
CID 135035272
Triethyl trans-4-phosphono-2-butenoate
CID 6272114
prop-2-enyl (E)-4-diethoxyphosphoryl-4,4-difluorobut-2-enoate
CID 10542065
ethyl (Z)-4-diethoxyphosphoryl-4,4-difluoro-3-methylbut-2-enoate
CID 10590313

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate (CID 134933599) is ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(\C(F)(F)F)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate?
The InChIKey is QKQPVEZSMIPCBQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H16F3O5P/c1-4-16-9(14)7-8(10(11,12)13)19(15,17-5-2)18-6-3/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate has a molecular weight of 304.20 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-diethoxyphosphoryl-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 134933599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).