ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate

C8H14BrFO3 — CID 14936843

IUPACethyl 2-bromo-2-fluoro-3-hydroxyhexanoate
SMILESCCCC(O)C(F)(Br)C(=O)OCC
InChIInChI=1S/C8H14BrFO3/c1-3-5-6(11)8(9,10)7(12)13-4-2/h6,11H,3-5H2,1-2H3
InChIKeyVDDLJTRAZBGCID-UHFFFAOYSA-N
MW257.10 g/mol
LogP1.77
Rot. Bonds5

About ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate

ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate (PubChem CID 14936843) has the molecular formula C8H14BrFO3 and a molecular weight of 257.10 g/mol. Its IUPAC name is ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl 2-bromo-2-fluoro-3-hydroxyhexanoate
PubChem CID14936843
Molecular FormulaC8H14BrFO3
Molecular Weight257.10 g/mol
Exact Mass256.01
IUPAC Nameethyl 2-bromo-2-fluoro-3-hydroxyhexanoate
SMILESCCCC(O)C(F)(Br)C(=O)OCC
InChIInChI=1S/C8H14BrFO3/c1-3-5-6(11)8(9,10)7(12)13-4-2/h6,11H,3-5H2,1-2H3
InChIKeyVDDLJTRAZBGCID-UHFFFAOYSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate?
The IUPAC name of ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate (CID 14936843) is ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate.
What is the SMILES notation for ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate?
The canonical SMILES for ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate is CCCC(O)C(F)(Br)C(=O)OCC.
What is the InChIKey of ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate?
The InChIKey is VDDLJTRAZBGCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrFO3/c1-3-5-6(11)8(9,10)7(12)13-4-2/h6,11H,3-5H2,1-2H3.
What are the key properties of ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate?
ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate has a molecular weight of 257.10 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate is sourced from PubChem (CID 14936843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).