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

C11H9BrF2O2 — CID 71726037

IUPACmethyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate
SMILESCOC(=O)C(F)(F)/C=C/c1ccccc1Br
InChIInChI=1S/C11H9BrF2O2/c1-16-10(15)11(13,14)7-6-8-4-2-3-5-9(8)12/h2-7H,1H3/b7-6+
InChIKeyBUSVEDMBHDBRNF-VOTSOKGWSA-N
MW291.09 g/mol
LogP3.27
Rot. Bonds3

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

methyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate (PubChem CID 71726037) has the molecular formula C11H9BrF2O2 and a molecular weight of 291.09 g/mol. Its IUPAC name is methyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate
PubChem CID71726037
Molecular FormulaC11H9BrF2O2
Molecular Weight291.09 g/mol
Exact Mass289.98
IUPAC Namemethyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate
SMILESCOC(=O)C(F)(F)/C=C/c1ccccc1Br
InChIInChI=1S/C11H9BrF2O2/c1-16-10(15)11(13,14)7-6-8-4-2-3-5-9(8)12/h2-7H,1H3/b7-6+
InChIKeyBUSVEDMBHDBRNF-VOTSOKGWSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate?
The IUPAC name of methyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate (CID 71726037) is methyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate.
What is the SMILES notation for methyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate?
The canonical SMILES for methyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate is COC(=O)C(F)(F)/C=C/c1ccccc1Br.
What is the InChIKey of methyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate?
The InChIKey is BUSVEDMBHDBRNF-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H9BrF2O2/c1-16-10(15)11(13,14)7-6-8-4-2-3-5-9(8)12/h2-7H,1H3/b7-6+.
What are the key properties of methyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate?
methyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate has a molecular weight of 291.09 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-bromophenyl)-2,2-difluorobut-3-enoate is sourced from PubChem (CID 71726037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).