ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate

C12H12F2O2 — CID 10727923

IUPACethyl (E)-2,2-difluoro-4-phenylbut-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/c1ccccc1
InChIInChI=1S/C12H12F2O2/c1-2-16-11(15)12(13,14)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
InChIKeyNACWDMXFMLHXMV-CMDGGOBGSA-N
MW226.22 g/mol
LogP2.90
Rot. Bonds4

About ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate

ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate (PubChem CID 10727923) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-4-phenylbut-3-enoate
PubChem CID10727923
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Nameethyl (E)-2,2-difluoro-4-phenylbut-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/c1ccccc1
InChIInChI=1S/C12H12F2O2/c1-2-16-11(15)12(13,14)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
InChIKeyNACWDMXFMLHXMV-CMDGGOBGSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate (CID 10727923) is ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate is CCOC(=O)C(F)(F)/C=C/c1ccccc1.
What is the InChIKey of ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate?
The InChIKey is NACWDMXFMLHXMV-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-2-16-11(15)12(13,14)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+.
What are the key properties of ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate?
ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate has a molecular weight of 226.22 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate is sourced from PubChem (CID 10727923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).