1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate

C7H6F6O3 — CID 11107812

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate
SMILESC=CCOC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6O3/c1-2-3-15-5(14)16-4(6(8,9)10)7(11,12)13/h2,4H,1,3H2
InChIKeyWXBYBSPVVSWZMW-UHFFFAOYSA-N
MW252.11 g/mol
LogP2.82
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate

1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate (PubChem CID 11107812) has the molecular formula C7H6F6O3 and a molecular weight of 252.11 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate
PubChem CID11107812
Molecular FormulaC7H6F6O3
Molecular Weight252.11 g/mol
Exact Mass252.02
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate
SMILESC=CCOC(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H6F6O3/c1-2-3-15-5(14)16-4(6(8,9)10)7(11,12)13/h2,4H,1,3H2
InChIKeyWXBYBSPVVSWZMW-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate (CID 11107812) is 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate is C=CCOC(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate?
The InChIKey is WXBYBSPVVSWZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O3/c1-2-3-15-5(14)16-4(6(8,9)10)7(11,12)13/h2,4H,1,3H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate?
1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate has a molecular weight of 252.11 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-enyl carbonate is sourced from PubChem (CID 11107812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).