ethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate

C9H16BrFO3 — CID 11032949

IUPACethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate
SMILESCCOC(=O)C(F)(Br)C(O)(CC)CC
InChIInChI=1S/C9H16BrFO3/c1-4-8(13,5-2)9(10,11)7(12)14-6-3/h13H,4-6H2,1-3H3
InChIKeyUCBVWJFPOAETIC-UHFFFAOYSA-N
MW271.13 g/mol
LogP2.16
Rot. Bonds5

About ethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate

ethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate (PubChem CID 11032949) has the molecular formula C9H16BrFO3 and a molecular weight of 271.13 g/mol. Its IUPAC name is ethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate
PubChem CID11032949
Molecular FormulaC9H16BrFO3
Molecular Weight271.13 g/mol
Exact Mass270.03
IUPAC Nameethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate
SMILESCCOC(=O)C(F)(Br)C(O)(CC)CC
InChIInChI=1S/C9H16BrFO3/c1-4-8(13,5-2)9(10,11)7(12)14-6-3/h13H,4-6H2,1-3H3
InChIKeyUCBVWJFPOAETIC-UHFFFAOYSA-N
XLogP2.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 52.16
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-3-ethyl-2-fluoro-3-hydroxypentanoate?
The IUPAC name of ethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate (CID 11032949) is ethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate.
What is the SMILES notation for ethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate?
The canonical SMILES for ethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate is CCOC(=O)C(F)(Br)C(O)(CC)CC.
What is the InChIKey of ethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate?
The InChIKey is UCBVWJFPOAETIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrFO3/c1-4-8(13,5-2)9(10,11)7(12)14-6-3/h13H,4-6H2,1-3H3.
What are the key properties of ethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate?
ethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate has a molecular weight of 271.13 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-ethyl-2-fluoro-3-hydroxypentanoate is sourced from PubChem (CID 11032949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).