2,4,4-trifluoro-3,3-dihydroxybutanal

C4H5F3O3 — CID 139344032

IUPAC2,4,4-trifluoro-3,3-dihydroxybutanal
SMILESO=CC(F)C(O)(O)C(F)F
InChIInChI=1S/C4H5F3O3/c5-2(1-8)4(9,10)3(6)7/h1-3,9-10H
InChIKeyNFFIJMYOMPOPEL-UHFFFAOYSA-N
MW158.07 g/mol
LogP-0.53
Rot. Bonds3

About 2,4,4-trifluoro-3,3-dihydroxybutanal

2,4,4-trifluoro-3,3-dihydroxybutanal (PubChem CID 139344032) has the molecular formula C4H5F3O3 and a molecular weight of 158.07 g/mol. Its IUPAC name is 2,4,4-trifluoro-3,3-dihydroxybutanal.

Molecular Properties

Compound Name2,4,4-trifluoro-3,3-dihydroxybutanal
PubChem CID139344032
Molecular FormulaC4H5F3O3
Molecular Weight158.07 g/mol
Exact Mass158.02
IUPAC Name2,4,4-trifluoro-3,3-dihydroxybutanal
SMILESO=CC(F)C(O)(O)C(F)F
InChIInChI=1S/C4H5F3O3/c5-2(1-8)4(9,10)3(6)7/h1-3,9-10H
InChIKeyNFFIJMYOMPOPEL-UHFFFAOYSA-N
XLogP-0.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5,5-difluoro-2,3,4-trihydroxy-4-(hydroxymethyl)pentanal
CID 174815881
(2R)-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptanal
CID 98118080
fluoroform;formic acid
CID 23325859
(2S)-2-fluoropropanal
CID 98007652
3,3-dihydroxy-2-methylpentanal
CID 173361764
ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768
ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 93477356
4,5,5,6,6-pentafluorohex-2-ene;phosphoric acid
CID 173193356
formic acid;2,2,3,3-tetrafluoropropanamide
CID 174655254
2-(difluoromethyl)-1,1,1,3-tetrafluoropent-4-en-2-ol
CID 87971644
4,5,5,6,6,7,7-heptafluorohept-2-ene;phosphoric acid
CID 173193364
2,3-dihydroxy-3-methylbutanal
CID 71391745

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trifluoro-3,3-dihydroxybutanal?
The IUPAC name of 2,4,4-trifluoro-3,3-dihydroxybutanal (CID 139344032) is 2,4,4-trifluoro-3,3-dihydroxybutanal.
What is the SMILES notation for 2,4,4-trifluoro-3,3-dihydroxybutanal?
The canonical SMILES for 2,4,4-trifluoro-3,3-dihydroxybutanal is O=CC(F)C(O)(O)C(F)F.
What is the InChIKey of 2,4,4-trifluoro-3,3-dihydroxybutanal?
The InChIKey is NFFIJMYOMPOPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O3/c5-2(1-8)4(9,10)3(6)7/h1-3,9-10H.
What are the key properties of 2,4,4-trifluoro-3,3-dihydroxybutanal?
2,4,4-trifluoro-3,3-dihydroxybutanal has a molecular weight of 158.07 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trifluoro-3,3-dihydroxybutanal is sourced from PubChem (CID 139344032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).