5-bromo-5,5-difluoro-2-methylpent-2-enoate

C6H6BrF2O2- — CID 154074094

IUPAC5-bromo-5,5-difluoro-2-methylpent-2-enoate
SMILESCC(=CCC(F)(F)Br)C(=O)[O-]
InChIInChI=1S/C6H7BrF2O2/c1-4(5(10)11)2-3-6(7,8)9/h2H,3H2,1H3,(H,10,11)/p-1
InChIKeyLBJJZHYXWZQWKQ-UHFFFAOYSA-M
MW228.01 g/mol
LogP1.06
Rot. Bonds3

About 5-bromo-5,5-difluoro-2-methylpent-2-enoate

5-bromo-5,5-difluoro-2-methylpent-2-enoate (PubChem CID 154074094) has the molecular formula C6H6BrF2O2- and a molecular weight of 228.01 g/mol. Its IUPAC name is 5-bromo-5,5-difluoro-2-methylpent-2-enoate.

Molecular Properties

Compound Name5-bromo-5,5-difluoro-2-methylpent-2-enoate
PubChem CID154074094
Molecular FormulaC6H6BrF2O2-
Molecular Weight228.01 g/mol
Exact Mass226.95
IUPAC Name5-bromo-5,5-difluoro-2-methylpent-2-enoate
SMILESCC(=CCC(F)(F)Br)C(=O)[O-]
InChIInChI=1S/C6H7BrF2O2/c1-4(5(10)11)2-3-6(7,8)9/h2H,3H2,1H3,(H,10,11)/p-1
InChIKeyLBJJZHYXWZQWKQ-UHFFFAOYSA-M
XLogP1.06
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.01
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-5,5-difluoro-2-methylpent-2-enoic acid
CID 87083663
fluoro (Z)-2-(bromomethyl)hex-2-enoate
CID 142927770
5-Bromo-2-ethyl-4,4,5,5-tetrafluoropent-2-enoic acid
CID 173432527
(E)-4-(difluoromethyl)-4,5,5,5-tetrafluoro-2-methylpent-2-enoate
CID 18651610
(E)-4,4,5-trifluoro-2-methylhex-2-enoate
CID 19760792
(E)-4,4,5,5-tetrafluoro-2-methylhex-2-enoate
CID 21051686
2-Ethyl-4,4,4-trifluoro-2-butenoate
CID 53430222
5,5,5-Trifluoro-2-methylpent-2-enoate
CID 76540420
5,5,5-Trifluoro-2-methyl-4-(trifluoromethyl)pent-2-enoate
CID 152743604
5,5,5-Trifluoro-2,4-dimethylpent-2-enoate
CID 152743663
5,5,6,6,6-Pentafluoro-2-methylhex-2-enoate
CID 152752001
4,4,5,5,5-Pentafluoro-2-methylpent-2-enoate
CID 152760404

Frequently Asked Questions

What is the IUPAC name of 5-bromo-5,5-difluoro-2-methylpent-2-enoate?
The IUPAC name of 5-bromo-5,5-difluoro-2-methylpent-2-enoate (CID 154074094) is 5-bromo-5,5-difluoro-2-methylpent-2-enoate.
What is the SMILES notation for 5-bromo-5,5-difluoro-2-methylpent-2-enoate?
The canonical SMILES for 5-bromo-5,5-difluoro-2-methylpent-2-enoate is CC(=CCC(F)(F)Br)C(=O)[O-].
What is the InChIKey of 5-bromo-5,5-difluoro-2-methylpent-2-enoate?
The InChIKey is LBJJZHYXWZQWKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7BrF2O2/c1-4(5(10)11)2-3-6(7,8)9/h2H,3H2,1H3,(H,10,11)/p-1.
What are the key properties of 5-bromo-5,5-difluoro-2-methylpent-2-enoate?
5-bromo-5,5-difluoro-2-methylpent-2-enoate has a molecular weight of 228.01 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5,5-difluoro-2-methylpent-2-enoate is sourced from PubChem (CID 154074094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).