ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate

C12H11F3O2 — CID 132937368

IUPACethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/c1ccc(F)cc1
InChIInChI=1S/C12H11F3O2/c1-2-17-11(16)12(14,15)8-7-9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKeyGISBGOXHQIUENY-BQYQJAHWSA-N
MW244.21 g/mol
LogP3.04
Rot. Bonds4

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

ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate (PubChem CID 132937368) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate
PubChem CID132937368
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Nameethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/c1ccc(F)cc1
InChIInChI=1S/C12H11F3O2/c1-2-17-11(16)12(14,15)8-7-9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKeyGISBGOXHQIUENY-BQYQJAHWSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Cinnamyl Acetate
CID 5282110
2-Phenylethyl propionate
CID 31225
Cinnamyl propionate
CID 5355850
2-Propynoic acid, 3-phenyl-, ethyl ester
CID 91516
3-Phenyl-2-propen-1-yl acetate
CID 7660
3-Phenyl-3-buten-1-yl acetate
CID 81739
1-Propen-1-ol, 2-phenyl-, 1-acetate, (1E)-
CID 2753159
Styryl acetate
CID 5960065
Cinnamyl acetate, (Z)-
CID 5315912
3-Phenyl-2-propen-1-yl propionate
CID 57500615
2-Propynoic acid, 3-(4-fluorophenyl)-, methyl ester
CID 11126821
Methyl (3E)-4-phenyl-3-butenoate
CID 5370649

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate (CID 132937368) is ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate is CCOC(=O)C(F)(F)/C=C/c1ccc(F)cc1.
What is the InChIKey of ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate?
The InChIKey is GISBGOXHQIUENY-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-2-17-11(16)12(14,15)8-7-9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate?
ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate has a molecular weight of 244.21 g/mol, XLogP of 3.04, 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-(4-fluorophenyl)but-3-enoate is sourced from PubChem (CID 132937368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).