ethyl (2S)-2,3-difluoropropanoate

C5H8F2O2 — CID 129363096

IUPACethyl (2S)-2,3-difluoropropanoate
SMILESCCOC(=O)[C@H](F)CF
InChIInChI=1S/C5H8F2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeyXXGUOJPXRMXRHS-SCSAIBSYSA-N
MW138.11 g/mol
LogP0.86
Rot. Bonds3

About ethyl (2S)-2,3-difluoropropanoate

ethyl (2S)-2,3-difluoropropanoate (PubChem CID 129363096) has the molecular formula C5H8F2O2 and a molecular weight of 138.11 g/mol. Its IUPAC name is ethyl (2S)-2,3-difluoropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2,3-difluoropropanoate
PubChem CID129363096
Molecular FormulaC5H8F2O2
Molecular Weight138.11 g/mol
Exact Mass138.05
IUPAC Nameethyl (2S)-2,3-difluoropropanoate
SMILESCCOC(=O)[C@H](F)CF
InChIInChI=1S/C5H8F2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3H2,1H3/t4-/m1/s1
InChIKeyXXGUOJPXRMXRHS-SCSAIBSYSA-N
XLogP0.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.11
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2,4,4-trifluorobutanoate
CID 142778166
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl (2R)-2-fluoroheptanoate
CID 102068873
ethyl (2S,4R)-2-fluoro-4-hydroxypentanoate
CID 102183126
ethyl (2R,4S)-2-fluoro-4-hydroxypentanoate
CID 102183129
ethyl 2-fluoro-4,4-dimethoxybutanoate
CID 134163160
ethyl (2S)-4,4-diethoxy-2-fluorobutanoate
CID 95970314
ethyl (2R)-2-amino-3,3-difluoropropanoate;hydrochloride
CID 91928398
ethyl 2,3,5-trifluoropentanoate
CID 174529809
ethyl 2,2-difluoroacetate;2-fluorobutanoic acid
CID 175869264
diethyl 2-(fluoromethoxy)propanedioate
CID 71623533
ethyl (2R,3S)-2-fluoro-3-hydroxybutanoate
CID 97048138

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2,3-difluoropropanoate?
The IUPAC name of ethyl (2S)-2,3-difluoropropanoate (CID 129363096) is ethyl (2S)-2,3-difluoropropanoate.
What is the SMILES notation for ethyl (2S)-2,3-difluoropropanoate?
The canonical SMILES for ethyl (2S)-2,3-difluoropropanoate is CCOC(=O)[C@H](F)CF.
What is the InChIKey of ethyl (2S)-2,3-difluoropropanoate?
The InChIKey is XXGUOJPXRMXRHS-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H8F2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3H2,1H3/t4-/m1/s1.
What are the key properties of ethyl (2S)-2,3-difluoropropanoate?
ethyl (2S)-2,3-difluoropropanoate has a molecular weight of 138.11 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2,3-difluoropropanoate is sourced from PubChem (CID 129363096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).