4,4,4-trifluorobut-1-ene-1,1,3-triol

C4H5F3O3 — CID 154636532

IUPAC4,4,4-trifluorobut-1-ene-1,1,3-triol
SMILESOC(O)=CC(O)C(F)(F)F
InChIInChI=1S/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h1-2,8-10H
InChIKeyURTMQTLGEXAPFS-UHFFFAOYSA-N
MW158.07 g/mol
LogP0.87
Rot. Bonds1

About 4,4,4-trifluorobut-1-ene-1,1,3-triol

4,4,4-trifluorobut-1-ene-1,1,3-triol (PubChem CID 154636532) has the molecular formula C4H5F3O3 and a molecular weight of 158.07 g/mol. Its IUPAC name is 4,4,4-trifluorobut-1-ene-1,1,3-triol.

Molecular Properties

Compound Name4,4,4-trifluorobut-1-ene-1,1,3-triol
PubChem CID154636532
Molecular FormulaC4H5F3O3
Molecular Weight158.07 g/mol
Exact Mass158.02
IUPAC Name4,4,4-trifluorobut-1-ene-1,1,3-triol
SMILESOC(O)=CC(O)C(F)(F)F
InChIInChI=1S/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h1-2,8-10H
InChIKeyURTMQTLGEXAPFS-UHFFFAOYSA-N
XLogP0.87
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-1-ene-1,1,3-triol?
The IUPAC name of 4,4,4-trifluorobut-1-ene-1,1,3-triol (CID 154636532) is 4,4,4-trifluorobut-1-ene-1,1,3-triol.
What is the SMILES notation for 4,4,4-trifluorobut-1-ene-1,1,3-triol?
The canonical SMILES for 4,4,4-trifluorobut-1-ene-1,1,3-triol is OC(O)=CC(O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-1-ene-1,1,3-triol?
The InChIKey is URTMQTLGEXAPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h1-2,8-10H.
What are the key properties of 4,4,4-trifluorobut-1-ene-1,1,3-triol?
4,4,4-trifluorobut-1-ene-1,1,3-triol has a molecular weight of 158.07 g/mol, XLogP of 0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-1-ene-1,1,3-triol is sourced from PubChem (CID 154636532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).