1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate

C5H5F3O3 — CID 175534100

IUPAC1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate
SMILESCC=C(OC(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O3/c1-2-3(5(6,7)8)11-4(9)10/h2H,1H3,(H,9,10)
InChIKeyFNINSHKRJTVENJ-UHFFFAOYSA-N
MW170.09 g/mol
LogP2.15
Rot. Bonds1

About 1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate

1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate (PubChem CID 175534100) has the molecular formula C5H5F3O3 and a molecular weight of 170.09 g/mol. Its IUPAC name is 1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate
PubChem CID175534100
Molecular FormulaC5H5F3O3
Molecular Weight170.09 g/mol
Exact Mass170.02
IUPAC Name1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate
SMILESCC=C(OC(=O)O)C(F)(F)F
InChIInChI=1S/C5H5F3O3/c1-2-3(5(6,7)8)11-4(9)10/h2H,1H3,(H,9,10)
InChIKeyFNINSHKRJTVENJ-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.09
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate
CID 90860946
[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate
CID 24973302
methyl hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 158638631
[(Z)-1-carboxyoxy-3,3,4-trifluorobut-1-en-2-yl] hydrogen carbonate
CID 90465382
1-bromoprop-1-enyl hydrogen carbonate
CID 175585757
carboxy hydrogen carbonate;hydrochloride
CID 141485807
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
[1,1,1,5,5,5-hexafluoro-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-hydroxy-4-(trifluoromethyl)pent-2-en-2-yl] hydrogen carbonate
CID 163408228
(Z)-1,1,1,5,5,5-hexafluoro-4-[(Z)-4-oxopent-2-en-2-yl]peroxypent-3-en-2-one
CID 166460707
2-methylpropan-2-amine;2,2,2-trifluoroacetic acid;hydroiodide
CID 173177783
2-fluoropropan-2-yl hydrogen carbonate
CID 87318684
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate?
The IUPAC name of 1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate (CID 175534100) is 1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate.
What is the SMILES notation for 1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate?
The canonical SMILES for 1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate is CC=C(OC(=O)O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate?
The InChIKey is FNINSHKRJTVENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O3/c1-2-3(5(6,7)8)11-4(9)10/h2H,1H3,(H,9,10).
What are the key properties of 1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate?
1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate has a molecular weight of 170.09 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobut-2-en-2-yl hydrogen carbonate is sourced from PubChem (CID 175534100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).