(3S)-2,2-difluoro-3-hydroxybutanedioic acid

C4H4F2O5 — CID 130639974

IUPAC(3S)-2,2-difluoro-3-hydroxybutanedioic acid
SMILESO=C(O)[C@H](O)C(F)(F)C(=O)O
InChIInChI=1S/C4H4F2O5/c5-4(6,3(10)11)1(7)2(8)9/h1,7H,(H,8,9)(H,10,11)/t1-/m0/s1
InChIKeyHTUDBLMLRGFTLU-SFOWXEAESA-N
MW170.07 g/mol
LogP-0.85
Rot. Bonds3

About (3S)-2,2-difluoro-3-hydroxybutanedioic acid

(3S)-2,2-difluoro-3-hydroxybutanedioic acid (PubChem CID 130639974) has the molecular formula C4H4F2O5 and a molecular weight of 170.07 g/mol. Its IUPAC name is (3S)-2,2-difluoro-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name(3S)-2,2-difluoro-3-hydroxybutanedioic acid
PubChem CID130639974
Molecular FormulaC4H4F2O5
Molecular Weight170.07 g/mol
Exact Mass170.00
IUPAC Name(3S)-2,2-difluoro-3-hydroxybutanedioic acid
SMILESO=C(O)[C@H](O)C(F)(F)C(=O)O
InChIInChI=1S/C4H4F2O5/c5-4(6,3(10)11)1(7)2(8)9/h1,7H,(H,8,9)(H,10,11)/t1-/m0/s1
InChIKeyHTUDBLMLRGFTLU-SFOWXEAESA-N
XLogP-0.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.07
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-3-hydroxy-4-methylpentanoic acid
CID 62398254
3,3,4,4,5,5-hexafluoro-2-hydroxypentanoic acid
CID 15312130
3-[4-(2-carboxy-2,2-difluoro-1-hydroxyethyl)phenyl]-2,2-difluoro-3-hydroxypropanoic acid
CID 11709619
3-ethyl-2,2-difluoropentanoic acid
CID 53443922
(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
CID 124668956
3-cyclopentyl-2,2-difluoro-3-hydroxypropanoic acid
CID 62397462
CID 131862435
CID 131862435
(2S)-2,3-dihydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 89157010
CID 161280820
CID 161280820
2,2-difluoro-3-hydroxy-6-oxoheptanoic acid
CID 11217802
4-fluoro-3,3-bis(fluoromethyl)-2-hydroxybutanoic acid
CID 171487046
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-difluoro-3-hydroxybutanedioic acid?
The IUPAC name of (3S)-2,2-difluoro-3-hydroxybutanedioic acid (CID 130639974) is (3S)-2,2-difluoro-3-hydroxybutanedioic acid.
What is the SMILES notation for (3S)-2,2-difluoro-3-hydroxybutanedioic acid?
The canonical SMILES for (3S)-2,2-difluoro-3-hydroxybutanedioic acid is O=C(O)[C@H](O)C(F)(F)C(=O)O.
What is the InChIKey of (3S)-2,2-difluoro-3-hydroxybutanedioic acid?
The InChIKey is HTUDBLMLRGFTLU-SFOWXEAESA-N. The full InChI is InChI=1S/C4H4F2O5/c5-4(6,3(10)11)1(7)2(8)9/h1,7H,(H,8,9)(H,10,11)/t1-/m0/s1.
What are the key properties of (3S)-2,2-difluoro-3-hydroxybutanedioic acid?
(3S)-2,2-difluoro-3-hydroxybutanedioic acid has a molecular weight of 170.07 g/mol, XLogP of -0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-difluoro-3-hydroxybutanedioic acid is sourced from PubChem (CID 130639974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).