ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate

C9H16BrFO3 — CID 134922058

IUPACethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate
SMILESCCOC(=O)[C@](F)(Br)[C@@H](O)CC(C)C
InChIInChI=1S/C9H16BrFO3/c1-4-14-8(13)9(10,11)7(12)5-6(2)3/h6-7,12H,4-5H2,1-3H3/t7-,9-/m0/s1
InChIKeyYXELPMKKHUDQCA-CBAPKCEASA-N
MW271.13 g/mol
LogP2.02
Rot. Bonds5

About ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate

ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate (PubChem CID 134922058) has the molecular formula C9H16BrFO3 and a molecular weight of 271.13 g/mol. Its IUPAC name is ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate
PubChem CID134922058
Molecular FormulaC9H16BrFO3
Molecular Weight271.13 g/mol
Exact Mass270.03
IUPAC Nameethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate
SMILESCCOC(=O)[C@](F)(Br)[C@@H](O)CC(C)C
InChIInChI=1S/C9H16BrFO3/c1-4-14-8(13)9(10,11)7(12)5-6(2)3/h6-7,12H,4-5H2,1-3H3/t7-,9-/m0/s1
InChIKeyYXELPMKKHUDQCA-CBAPKCEASA-N
XLogP2.02
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 ≤ 52.02
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 (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate?
The IUPAC name of ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate (CID 134922058) is ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate?
The canonical SMILES for ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate is CCOC(=O)[C@](F)(Br)[C@@H](O)CC(C)C.
What is the InChIKey of ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate?
The InChIKey is YXELPMKKHUDQCA-CBAPKCEASA-N. The full InChI is InChI=1S/C9H16BrFO3/c1-4-14-8(13)9(10,11)7(12)5-6(2)3/h6-7,12H,4-5H2,1-3H3/t7-,9-/m0/s1.
What are the key properties of ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate?
ethyl (2R,3S)-2-bromo-2-fluoro-3-hydroxy-5-methylhexanoate has a molecular weight of 271.13 g/mol, XLogP of 2.02, 5 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-2-fluoro-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 134922058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).