ethyl 2,3-difluorobut-2-enoate

C6H8F2O2 — CID 73190120

IUPACethyl 2,3-difluorobut-2-enoate
SMILESCCOC(=O)C(F)=C(C)F
InChIInChI=1S/C6H8F2O2/c1-3-10-6(9)5(8)4(2)7/h3H2,1-2H3
InChIKeyBHRMAHGYAXHSDJ-UHFFFAOYSA-N
MW150.12 g/mol
LogP1.72
Rot. Bonds2

About ethyl 2,3-difluorobut-2-enoate

ethyl 2,3-difluorobut-2-enoate (PubChem CID 73190120) has the molecular formula C6H8F2O2 and a molecular weight of 150.12 g/mol. Its IUPAC name is ethyl 2,3-difluorobut-2-enoate.

Molecular Properties

Compound Nameethyl 2,3-difluorobut-2-enoate
PubChem CID73190120
Molecular FormulaC6H8F2O2
Molecular Weight150.12 g/mol
Exact Mass150.05
IUPAC Nameethyl 2,3-difluorobut-2-enoate
SMILESCCOC(=O)C(F)=C(C)F
InChIInChI=1S/C6H8F2O2/c1-3-10-6(9)5(8)4(2)7/h3H2,1-2H3
InChIKeyBHRMAHGYAXHSDJ-UHFFFAOYSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.12
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2,4-difluoro-3-methylbut-2-enoate
CID 132608979
diethyl (E)-2-fluoro-3-propan-2-ylbut-2-enedioate
CID 11096459
ethyl (E)-2,3-difluorooct-2-enoate
CID 101074943
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
CID 175995571
CID 175995571
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl (Z)-3-(diethylsulfamoyl)-2-fluorobut-2-enoate
CID 23234092
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-difluorobut-2-enoate?
The IUPAC name of ethyl 2,3-difluorobut-2-enoate (CID 73190120) is ethyl 2,3-difluorobut-2-enoate.
What is the SMILES notation for ethyl 2,3-difluorobut-2-enoate?
The canonical SMILES for ethyl 2,3-difluorobut-2-enoate is CCOC(=O)C(F)=C(C)F.
What is the InChIKey of ethyl 2,3-difluorobut-2-enoate?
The InChIKey is BHRMAHGYAXHSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O2/c1-3-10-6(9)5(8)4(2)7/h3H2,1-2H3.
What are the key properties of ethyl 2,3-difluorobut-2-enoate?
ethyl 2,3-difluorobut-2-enoate has a molecular weight of 150.12 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-difluorobut-2-enoate is sourced from PubChem (CID 73190120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).