4,4,4-trifluorobut-2-enyl hydrogen carbonate

C5H5F3O3 — CID 90256502

IUPAC4,4,4-trifluorobut-2-enyl hydrogen carbonate
SMILESO=C(O)OCC=CC(F)(F)F
InChIInChI=1S/C5H5F3O3/c6-5(7,8)2-1-3-11-4(9)10/h1-2H,3H2,(H,9,10)
InChIKeyRTNLIBZAYLRAGI-UHFFFAOYSA-N
MW170.09 g/mol
LogP1.80
Rot. Bonds2

About 4,4,4-trifluorobut-2-enyl hydrogen carbonate

4,4,4-trifluorobut-2-enyl hydrogen carbonate (PubChem CID 90256502) has the molecular formula C5H5F3O3 and a molecular weight of 170.09 g/mol. Its IUPAC name is 4,4,4-trifluorobut-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name4,4,4-trifluorobut-2-enyl hydrogen carbonate
PubChem CID90256502
Molecular FormulaC5H5F3O3
Molecular Weight170.09 g/mol
Exact Mass170.02
IUPAC Name4,4,4-trifluorobut-2-enyl hydrogen carbonate
SMILESO=C(O)OCC=CC(F)(F)F
InChIInChI=1S/C5H5F3O3/c6-5(7,8)2-1-3-11-4(9)10/h1-2H,3H2,(H,9,10)
InChIKeyRTNLIBZAYLRAGI-UHFFFAOYSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.09
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-4,4,4-trifluorobut-2-enyl] 2-diazoacetate
CID 86758742
[(E)-4,4,4-trifluorobut-2-enyl] benzoate
CID 59287958
penta-2,4-dienyl hydrogen carbonate
CID 151360859
[(Z)-4-hydroxybut-2-enyl] hydrogen carbonate
CID 87127791
2-[(E)-4,4,4-trifluorobut-2-enyl]propanedioic acid
CID 172893227
carbonic acid;1,1,1,4,4,4-hexafluorobut-2-ene
CID 160871889
[(E)-4,4,4-trifluorobut-2-enyl] 2-[methyl(prop-2-ynyl)amino]-2-oxoacetate
CID 139567726
(2-bromo-4,4,4-trifluorobutyl) acetate;[(Z)-4,4,4-trifluorobut-2-enyl] acetate
CID 158112939
[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pent-2-enyl] prop-2-enoate
CID 76599744
6,6,6-trifluorohex-4-enyl prop-2-enoate
CID 175221470
[(Z)-4-(2,2,2-trifluoroethoxycarbonyloxy)but-2-enyl] 2,2,2-trifluoroethyl carbonate
CID 102282327
3-cyclohexylprop-2-enyl hydrogen carbonate
CID 139900277

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobut-2-enyl hydrogen carbonate?
The IUPAC name of 4,4,4-trifluorobut-2-enyl hydrogen carbonate (CID 90256502) is 4,4,4-trifluorobut-2-enyl hydrogen carbonate.
What is the SMILES notation for 4,4,4-trifluorobut-2-enyl hydrogen carbonate?
The canonical SMILES for 4,4,4-trifluorobut-2-enyl hydrogen carbonate is O=C(O)OCC=CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobut-2-enyl hydrogen carbonate?
The InChIKey is RTNLIBZAYLRAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O3/c6-5(7,8)2-1-3-11-4(9)10/h1-2H,3H2,(H,9,10).
What are the key properties of 4,4,4-trifluorobut-2-enyl hydrogen carbonate?
4,4,4-trifluorobut-2-enyl hydrogen carbonate has a molecular weight of 170.09 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobut-2-enyl hydrogen carbonate is sourced from PubChem (CID 90256502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).