ethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate

C12H11BrF2O2 — CID 132937371

IUPACethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C12H11BrF2O2/c1-2-17-11(16)12(14,15)8-7-9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKeySEAMXBOYPJTRAF-BQYQJAHWSA-N
MW305.12 g/mol
LogP3.66
Rot. Bonds4

About ethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate

ethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate (PubChem CID 132937371) has the molecular formula C12H11BrF2O2 and a molecular weight of 305.12 g/mol. Its IUPAC name is ethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate
PubChem CID132937371
Molecular FormulaC12H11BrF2O2
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Nameethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C12H11BrF2O2/c1-2-17-11(16)12(14,15)8-7-9-3-5-10(13)6-4-9/h3-8H,2H2,1H3/b8-7+
InChIKeySEAMXBOYPJTRAF-BQYQJAHWSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl trans-4-Bromocinnamate
CID 688115
Methyl 3-(4-bromophenyl)prop-2-ynoate
CID 825797
Ethyl 2-(4-bromophenyl)-2,2-difluoroacetate
CID 46220010
Ethyl 4-bromocinnamate
CID 141107
Methyl 2-(4-bromophenyl)-2,2-difluoroacetate
CID 72218218
Ethyl 2-(4-bromo-3-fluorophenyl)acetate
CID 71757032
4-Bromo-cinnamyl acetate
CID 19769955
ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate
CID 10727923
Ethyl 2-(4-bromophenyl)-2-fluoroacetate
CID 105514100
Ethyl 3-(4-bromophenyl)-3-fluoropropanoate
CID 12566386
ethyl (E)-2,2-difluoro-4-(4-fluorophenyl)but-3-enoate
CID 132937368
(E)-ethyl 3-(4-bromophenyl)-but-2-enoate
CID 15933615

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate?
The IUPAC name of ethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate (CID 132937371) is ethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate.
What is the SMILES notation for ethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate?
The canonical SMILES for ethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate is CCOC(=O)C(F)(F)/C=C/c1ccc(Br)cc1.
What is the InChIKey of ethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate?
The InChIKey is SEAMXBOYPJTRAF-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11BrF2O2/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)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate?
ethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate has a molecular weight of 305.12 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-bromophenyl)-2,2-difluorobut-3-enoate is sourced from PubChem (CID 132937371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).