butyl (Z)-4-bromo-2,3-difluorobut-2-enoate

C8H11BrF2O2 — CID 23234097

IUPACbutyl (Z)-4-bromo-2,3-difluorobut-2-enoate
SMILESCCCCOC(=O)/C(F)=C(/F)CBr
InChIInChI=1S/C8H11BrF2O2/c1-2-3-4-13-8(12)7(11)6(10)5-9/h2-5H2,1H3/b7-6-
InChIKeyYWDOQWVSDRHZPN-SREVYHEPSA-N
MW257.07 g/mol
LogP2.88
Rot. Bonds5

About butyl (Z)-4-bromo-2,3-difluorobut-2-enoate

butyl (Z)-4-bromo-2,3-difluorobut-2-enoate (PubChem CID 23234097) has the molecular formula C8H11BrF2O2 and a molecular weight of 257.07 g/mol. Its IUPAC name is butyl (Z)-4-bromo-2,3-difluorobut-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-4-bromo-2,3-difluorobut-2-enoate
PubChem CID23234097
Molecular FormulaC8H11BrF2O2
Molecular Weight257.07 g/mol
Exact Mass255.99
IUPAC Namebutyl (Z)-4-bromo-2,3-difluorobut-2-enoate
SMILESCCCCOC(=O)/C(F)=C(/F)CBr
InChIInChI=1S/C8H11BrF2O2/c1-2-3-4-13-8(12)7(11)6(10)5-9/h2-5H2,1H3/b7-6-
InChIKeyYWDOQWVSDRHZPN-SREVYHEPSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (Z)-4-bromo-2,3-difluorobut-2-enoate?
The IUPAC name of butyl (Z)-4-bromo-2,3-difluorobut-2-enoate (CID 23234097) is butyl (Z)-4-bromo-2,3-difluorobut-2-enoate.
What is the SMILES notation for butyl (Z)-4-bromo-2,3-difluorobut-2-enoate?
The canonical SMILES for butyl (Z)-4-bromo-2,3-difluorobut-2-enoate is CCCCOC(=O)/C(F)=C(/F)CBr.
What is the InChIKey of butyl (Z)-4-bromo-2,3-difluorobut-2-enoate?
The InChIKey is YWDOQWVSDRHZPN-SREVYHEPSA-N. The full InChI is InChI=1S/C8H11BrF2O2/c1-2-3-4-13-8(12)7(11)6(10)5-9/h2-5H2,1H3/b7-6-.
What are the key properties of butyl (Z)-4-bromo-2,3-difluorobut-2-enoate?
butyl (Z)-4-bromo-2,3-difluorobut-2-enoate has a molecular weight of 257.07 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-4-bromo-2,3-difluorobut-2-enoate is sourced from PubChem (CID 23234097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).