ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate

C6H9Br2FO2 — CID 10924281

IUPACethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate
SMILESCCOC(=O)[C@H](Br)[C@H](F)CBr
InChIInChI=1S/C6H9Br2FO2/c1-2-11-6(10)5(8)4(9)3-7/h4-5H,2-3H2,1H3/t4-,5-/m1/s1
InChIKeyBDGWCXQFRXNASV-RFZPGFLSSA-N
MW291.94 g/mol
LogP2.05
Rot. Bonds4

About ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate

ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate (PubChem CID 10924281) has the molecular formula C6H9Br2FO2 and a molecular weight of 291.94 g/mol. Its IUPAC name is ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate
PubChem CID10924281
Molecular FormulaC6H9Br2FO2
Molecular Weight291.94 g/mol
Exact Mass289.90
IUPAC Nameethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate
SMILESCCOC(=O)[C@H](Br)[C@H](F)CBr
InChIInChI=1S/C6H9Br2FO2/c1-2-11-6(10)5(8)4(9)3-7/h4-5H,2-3H2,1H3/t4-,5-/m1/s1
InChIKeyBDGWCXQFRXNASV-RFZPGFLSSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.94
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-bromo-3-methylbutanedioate
CID 22292929
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl (2R)-2-bromopropanoate
CID 7003709
diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
CID 71299204
ethyl 2-bromo-2-sulfanylacetate
CID 87714166
ethyl (2S)-2,3-difluoropropanoate
CID 129363096
ethyl 2,3-dibromo-3-cyclopropylpropanoate
CID 171562539
ethyl 3-acetyloxy-2-bromobutanoate
CID 12541078
ethyl (2R)-2-amino-3,3-difluoropropanoate;hydrochloride
CID 91928398
ethyl 2,3,5-trifluoropentanoate
CID 174529809

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate?
The IUPAC name of ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate (CID 10924281) is ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate.
What is the SMILES notation for ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate?
The canonical SMILES for ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate is CCOC(=O)[C@H](Br)[C@H](F)CBr.
What is the InChIKey of ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate?
The InChIKey is BDGWCXQFRXNASV-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H9Br2FO2/c1-2-11-6(10)5(8)4(9)3-7/h4-5H,2-3H2,1H3/t4-,5-/m1/s1.
What are the key properties of ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate?
ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate has a molecular weight of 291.94 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2,4-dibromo-3-fluorobutanoate is sourced from PubChem (CID 10924281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).