2,2-difluoro-3-hydroxybutanoate

C4H5F2O3- — CID 140854807

IUPAC2,2-difluoro-3-hydroxybutanoate
SMILESCC(O)C(F)(F)C(=O)[O-]
InChIInChI=1S/C4H6F2O3/c1-2(7)4(5,6)3(8)9/h2,7H,1H3,(H,8,9)/p-1
InChIKeyCELIJYBWWKQMHE-UHFFFAOYSA-M
MW139.08 g/mol
LogP-1.25
Rot. Bonds2

About 2,2-difluoro-3-hydroxybutanoate

2,2-difluoro-3-hydroxybutanoate (PubChem CID 140854807) has the molecular formula C4H5F2O3- and a molecular weight of 139.08 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxybutanoate.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxybutanoate
PubChem CID140854807
Molecular FormulaC4H5F2O3-
Molecular Weight139.08 g/mol
Exact Mass139.02
IUPAC Name2,2-difluoro-3-hydroxybutanoate
SMILESCC(O)C(F)(F)C(=O)[O-]
InChIInChI=1S/C4H6F2O3/c1-2(7)4(5,6)3(8)9/h2,7H,1H3,(H,8,9)/p-1
InChIKeyCELIJYBWWKQMHE-UHFFFAOYSA-M
XLogP-1.25
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.08
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
copper bis(2,2,3,3-tetrafluoropropanoate)
CID 160873340
2,2,2-trifluoroacetate acetate
CID 19379527
tricyclopentyl(methyl)phosphanium;2,2,2-trifluoroacetate
CID 70545717
3-cyclohexyl-2,2-difluoro-3-hydroxypropanoate
CID 164746791
1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate
CID 87355573
samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
sodium 2,2,2-trifluoroacetate
CID 517019
magnesium bis(2,2,2-trifluoroacetate)
CID 11139550
zinc 2,2,2-trifluoroacetate
CID 22604677
azane;1,1,1-trifluoropropan-2-ol
CID 172812336
methane;(2S)-1,1,1-trifluoropropan-2-ol;1,1,1-trifluoropropan-2-one
CID 157447507

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxybutanoate?
The IUPAC name of 2,2-difluoro-3-hydroxybutanoate (CID 140854807) is 2,2-difluoro-3-hydroxybutanoate.
What is the SMILES notation for 2,2-difluoro-3-hydroxybutanoate?
The canonical SMILES for 2,2-difluoro-3-hydroxybutanoate is CC(O)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-3-hydroxybutanoate?
The InChIKey is CELIJYBWWKQMHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6F2O3/c1-2(7)4(5,6)3(8)9/h2,7H,1H3,(H,8,9)/p-1.
What are the key properties of 2,2-difluoro-3-hydroxybutanoate?
2,2-difluoro-3-hydroxybutanoate has a molecular weight of 139.08 g/mol, XLogP of -1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxybutanoate is sourced from PubChem (CID 140854807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).