ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one

C8H14F2O2 — CID 156890371

IUPACethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCC.CCO/C=C/C(=O)C(F)F
InChIInChI=1S/C6H8F2O2.C2H6/c1-2-10-4-3-5(9)6(7)8;1-2/h3-4,6H,2H2,1H3;1-2H3/b4-3+;
InChIKeyKCHDDPZBPDEYGT-BJILWQEISA-N
MW180.19 g/mol
LogP2.40
Rot. Bonds4

About ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one

ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one (PubChem CID 156890371) has the molecular formula C8H14F2O2 and a molecular weight of 180.19 g/mol. Its IUPAC name is ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one.

Molecular Properties

Compound Nameethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one
PubChem CID156890371
Molecular FormulaC8H14F2O2
Molecular Weight180.19 g/mol
Exact Mass180.10
IUPAC Nameethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one
SMILESCC.CCO/C=C/C(=O)C(F)F
InChIInChI=1S/C6H8F2O2.C2H6/c1-2-10-4-3-5(9)6(7)8;1-2/h3-4,6H,2H2,1H3;1-2H3/b4-3+;
InChIKeyKCHDDPZBPDEYGT-BJILWQEISA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one?
The IUPAC name of ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one (CID 156890371) is ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one.
What is the SMILES notation for ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one?
The canonical SMILES for ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one is CC.CCO/C=C/C(=O)C(F)F.
What is the InChIKey of ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one?
The InChIKey is KCHDDPZBPDEYGT-BJILWQEISA-N. The full InChI is InChI=1S/C6H8F2O2.C2H6/c1-2-10-4-3-5(9)6(7)8;1-2/h3-4,6H,2H2,1H3;1-2H3/b4-3+;.
What are the key properties of ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one?
ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one has a molecular weight of 180.19 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-4-ethoxy-1,1-difluorobut-3-en-2-one is sourced from PubChem (CID 156890371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).