(2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid

C6H8F2O5 — CID 10330351

IUPAC(2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid
SMILESCC(F)(F)[C@H](C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C6H8F2O5/c1-6(7,8)2(4(10)11)3(9)5(12)13/h2-3,9H,1H3,(H,10,11)(H,12,13)/t2-,3+/m0/s1
InChIKeyHTBLEIRZGZNQKB-STHAYSLISA-N
MW198.12 g/mol
LogP-0.21
Rot. Bonds4

About (2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid

(2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid (PubChem CID 10330351) has the molecular formula C6H8F2O5 and a molecular weight of 198.12 g/mol. Its IUPAC name is (2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid
PubChem CID10330351
Molecular FormulaC6H8F2O5
Molecular Weight198.12 g/mol
Exact Mass198.03
IUPAC Name(2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid
SMILESCC(F)(F)[C@H](C(=O)O)[C@@H](O)C(=O)O
InChIInChI=1S/C6H8F2O5/c1-6(7,8)2(4(10)11)3(9)5(12)13/h2-3,9H,1H3,(H,10,11)(H,12,13)/t2-,3+/m0/s1
InChIKeyHTBLEIRZGZNQKB-STHAYSLISA-N
XLogP-0.21
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.12
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(trifluoromethyl)pentanoic acid
CID 23571813
(2S)-2-deuterio-1,1,1-trifluoropropan-2-amine;2,3-dihydroxybutanedioic acid
CID 87129041
(2S,3S)-4,4,4-trifluoro-2,3-dihydroxy-3-methylbutanoic acid
CID 124668956
2,3-dihydroxybutanedioic acid;rhodium
CID 88806318
alumane;2,3-dihydroxybutanedioic acid
CID 173001814
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290
CID 175721627
CID 175721627
CID 88745910
CID 88745910
(2R,3S)-2,3-dihydroxybutanedioic acid;zinc
CID 175911129
2,3-dihydroxybutanedioic acid;iron(2+)
CID 3083786
2-(aminomethyl)-3,3-difluorobutanoic acid
CID 105429828
(4S)-4,5-dihydroxy-2,2-dimethyl-3-oxohexanedioic acid
CID 135128683

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid?
The IUPAC name of (2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid (CID 10330351) is (2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid.
What is the SMILES notation for (2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid?
The canonical SMILES for (2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid is CC(F)(F)[C@H](C(=O)O)[C@@H](O)C(=O)O.
What is the InChIKey of (2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid?
The InChIKey is HTBLEIRZGZNQKB-STHAYSLISA-N. The full InChI is InChI=1S/C6H8F2O5/c1-6(7,8)2(4(10)11)3(9)5(12)13/h2-3,9H,1H3,(H,10,11)(H,12,13)/t2-,3+/m0/s1.
What are the key properties of (2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid?
(2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid has a molecular weight of 198.12 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(1,1-difluoroethyl)-3-hydroxybutanedioic acid is sourced from PubChem (CID 10330351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).