ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate

C10H18BrFO3 — CID 134922059

IUPACethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate
SMILESCCOC(=O)[C@](F)(Br)[C@@H](O)C(CC)CC
InChIInChI=1S/C10H18BrFO3/c1-4-7(5-2)8(13)10(11,12)9(14)15-6-3/h7-8,13H,4-6H2,1-3H3/t8-,10-/m0/s1
InChIKeyVDRCDIPEMLSRRD-WPRPVWTQSA-N
MW285.15 g/mol
LogP2.41
Rot. Bonds6

About ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate

ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate (PubChem CID 134922059) has the molecular formula C10H18BrFO3 and a molecular weight of 285.15 g/mol. Its IUPAC name is ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate
PubChem CID134922059
Molecular FormulaC10H18BrFO3
Molecular Weight285.15 g/mol
Exact Mass284.04
IUPAC Nameethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate
SMILESCCOC(=O)[C@](F)(Br)[C@@H](O)C(CC)CC
InChIInChI=1S/C10H18BrFO3/c1-4-7(5-2)8(13)10(11,12)9(14)15-6-3/h7-8,13H,4-6H2,1-3H3/t8-,10-/m0/s1
InChIKeyVDRCDIPEMLSRRD-WPRPVWTQSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate
CID 10890966
ethyl (2R,3S)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 10913501
ethyl (2R,3R)-2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 10979382
ethyl (2R,3R)-2-bromo-2-fluoro-3-hydroxyhexanoate
CID 11054297
ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxyhexanoate
CID 11118695
ethyl (2R,3R)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate
CID 15310094
ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate
CID 134922058
Ethyl 2-bromo-2-fluoro-3-hydroxyhexanoate
CID 14936843
Ethyl 2-bromo-3-cyclohexyl-2-fluoro-3-hydroxypropanoate
CID 14936847
Ethyl 2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate
CID 85304378
Ethyl 2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate
CID 141583433
Ethyl 6-fluoro-3-hydroxy-5-methylhexanoate
CID 174951119

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate?
The IUPAC name of ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate (CID 134922059) is ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate.
What is the SMILES notation for ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate?
The canonical SMILES for ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate is CCOC(=O)[C@](F)(Br)[C@@H](O)C(CC)CC.
What is the InChIKey of ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate?
The InChIKey is VDRCDIPEMLSRRD-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H18BrFO3/c1-4-7(5-2)8(13)10(11,12)9(14)15-6-3/h7-8,13H,4-6H2,1-3H3/t8-,10-/m0/s1.
What are the key properties of ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate?
ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate has a molecular weight of 285.15 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-2-bromo-4-ethyl-2-fluoro-3-hydroxyhexanoate is sourced from PubChem (CID 134922059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).