methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate

C7H8F4O3 — CID 12809704

IUPACmethyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate
SMILESCCO/C(=C(/F)C(=O)OC)C(F)(F)F
InChIInChI=1S/C7H8F4O3/c1-3-14-5(7(9,10)11)4(8)6(12)13-2/h3H2,1-2H3/b5-4+
InChIKeyVXPIHRUEFKZOQM-SNAWJCMRSA-N
MW216.13 g/mol
LogP1.94
Rot. Bonds3

About methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate

methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate (PubChem CID 12809704) has the molecular formula C7H8F4O3 and a molecular weight of 216.13 g/mol. Its IUPAC name is methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate
PubChem CID12809704
Molecular FormulaC7H8F4O3
Molecular Weight216.13 g/mol
Exact Mass216.04
IUPAC Namemethyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate
SMILESCCO/C(=C(/F)C(=O)OC)C(F)(F)F
InChIInChI=1S/C7H8F4O3/c1-3-14-5(7(9,10)11)4(8)6(12)13-2/h3H2,1-2H3/b5-4+
InChIKeyVXPIHRUEFKZOQM-SNAWJCMRSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.13
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-Methoxy-4,4,4-trifluoro-2-butenoate
CID 5706458
3-Methoxy-4,4,4-trifluoro-2-butenoic acid ethyl ester
CID 2758867
ethyl (E)-2,3,4,4,4-pentafluorobut-2-enoate
CID 13615595
Ethyl 2,3-difluorobut-2-enoate
CID 73190120
ethyl (Z)-3-ethoxy-4,4,4-trifluorobut-2-enoate
CID 10822404
ethyl (E)-4-chloro-3-ethoxy-2,4,4-trifluorobut-2-enoate
CID 10955865
Ethyl 3-trifluoromethoxybut-2-enoate
CID 74024256
Ethyl 3-pentafluoroethoxybut-2-enoate
CID 74024257
Ethyl 3-heptafluoropropoxybut-2-enoate
CID 74024258
Ethyl 3-nonafluorobutoxybut-2-enoate
CID 74024259
ethyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate
CID 101696745
ethyl (E)-3-ethoxy-2,4,4,5,5,5-hexafluoropent-2-enoate
CID 101696747

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate?
The IUPAC name of methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate (CID 12809704) is methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate.
What is the SMILES notation for methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate?
The canonical SMILES for methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate is CCO/C(=C(/F)C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate?
The InChIKey is VXPIHRUEFKZOQM-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H8F4O3/c1-3-14-5(7(9,10)11)4(8)6(12)13-2/h3H2,1-2H3/b5-4+.
What are the key properties of methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate?
methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate has a molecular weight of 216.13 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-ethoxy-2,4,4,4-tetrafluorobut-2-enoate is sourced from PubChem (CID 12809704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).