ethyl 6-bromo-2,2-difluorohexanoate

C8H13BrF2O2 — CID 71371141

IUPACethyl 6-bromo-2,2-difluorohexanoate
SMILESCCOC(=O)C(F)(F)CCCCBr
InChIInChI=1S/C8H13BrF2O2/c1-2-13-7(12)8(10,11)5-3-4-6-9/h2-6H2,1H3
InChIKeyYMUXSRWJLUMWNL-UHFFFAOYSA-N
MW259.09 g/mol
LogP2.75
Rot. Bonds6

About ethyl 6-bromo-2,2-difluorohexanoate

ethyl 6-bromo-2,2-difluorohexanoate (PubChem CID 71371141) has the molecular formula C8H13BrF2O2 and a molecular weight of 259.09 g/mol. Its IUPAC name is ethyl 6-bromo-2,2-difluorohexanoate.

Molecular Properties

Compound Nameethyl 6-bromo-2,2-difluorohexanoate
PubChem CID71371141
Molecular FormulaC8H13BrF2O2
Molecular Weight259.09 g/mol
Exact Mass258.01
IUPAC Nameethyl 6-bromo-2,2-difluorohexanoate
SMILESCCOC(=O)C(F)(F)CCCCBr
InChIInChI=1S/C8H13BrF2O2/c1-2-13-7(12)8(10,11)5-3-4-6-9/h2-6H2,1H3
InChIKeyYMUXSRWJLUMWNL-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 52.75
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'}

Analyze ethyl 6-bromo-2,2-difluorohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
ethyl 2,2-difluoro-12-hydroxydodecanoate
CID 15076440
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
ethyl 2,2,6,6,7,7,8,8,9,9,9-undecafluorononanoate
CID 19082567
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
ethyl (E)-13-bromo-2,2-dimethyltridec-8-enoate
CID 137370383
ethyl 6-[2-(6-bromo-2,2-dimethylhexanoyl)oxyethoxy]-2,2-dimethylhexanoate
CID 145082384
ethyl 3-(diethylamino)-2,2-difluoropropanoate
CID 165462846
ethyl 2,2-difluoro-5-oxoheptanoate
CID 102436729
ethyl 4-deuterio-2,2-difluorooctanoate
CID 10375803
ethyl 2-acetyl-5-bromo-2-methylpentanoate
CID 14667308
diethyl 2-(6-bromohexyl)-2-phenylpropanedioate
CID 154096027

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2,2-difluorohexanoate?
The IUPAC name of ethyl 6-bromo-2,2-difluorohexanoate (CID 71371141) is ethyl 6-bromo-2,2-difluorohexanoate.
What is the SMILES notation for ethyl 6-bromo-2,2-difluorohexanoate?
The canonical SMILES for ethyl 6-bromo-2,2-difluorohexanoate is CCOC(=O)C(F)(F)CCCCBr.
What is the InChIKey of ethyl 6-bromo-2,2-difluorohexanoate?
The InChIKey is YMUXSRWJLUMWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrF2O2/c1-2-13-7(12)8(10,11)5-3-4-6-9/h2-6H2,1H3.
What are the key properties of ethyl 6-bromo-2,2-difluorohexanoate?
ethyl 6-bromo-2,2-difluorohexanoate has a molecular weight of 259.09 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2,2-difluorohexanoate is sourced from PubChem (CID 71371141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).