1,1,1,2,2-pentafluoropentan-3-yl carbonate

C6H6F5O3- — CID 57371100

IUPAC1,1,1,2,2-pentafluoropentan-3-yl carbonate
SMILESCCC(OC(=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5O3/c1-2-3(14-4(12)13)5(7,8)6(9,10)11/h3H,2H2,1H3,(H,12,13)/p-1
InChIKeyGLIWGURRHWYDPS-UHFFFAOYSA-M
MW221.10 g/mol
LogP1.32
Rot. Bonds3

About 1,1,1,2,2-pentafluoropentan-3-yl carbonate

1,1,1,2,2-pentafluoropentan-3-yl carbonate (PubChem CID 57371100) has the molecular formula C6H6F5O3- and a molecular weight of 221.10 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoropentan-3-yl carbonate.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoropentan-3-yl carbonate
PubChem CID57371100
Molecular FormulaC6H6F5O3-
Molecular Weight221.10 g/mol
Exact Mass221.02
IUPAC Name1,1,1,2,2-pentafluoropentan-3-yl carbonate
SMILESCCC(OC(=O)[O-])C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5O3/c1-2-3(14-4(12)13)5(7,8)6(9,10)11/h3H,2H2,1H3,(H,12,13)/p-1
InChIKeyGLIWGURRHWYDPS-UHFFFAOYSA-M
XLogP1.32
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoropentan-3-yl carbonate?
The IUPAC name of 1,1,1,2,2-pentafluoropentan-3-yl carbonate (CID 57371100) is 1,1,1,2,2-pentafluoropentan-3-yl carbonate.
What is the SMILES notation for 1,1,1,2,2-pentafluoropentan-3-yl carbonate?
The canonical SMILES for 1,1,1,2,2-pentafluoropentan-3-yl carbonate is CCC(OC(=O)[O-])C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2-pentafluoropentan-3-yl carbonate?
The InChIKey is GLIWGURRHWYDPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7F5O3/c1-2-3(14-4(12)13)5(7,8)6(9,10)11/h3H,2H2,1H3,(H,12,13)/p-1.
What are the key properties of 1,1,1,2,2-pentafluoropentan-3-yl carbonate?
1,1,1,2,2-pentafluoropentan-3-yl carbonate has a molecular weight of 221.10 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoropentan-3-yl carbonate is sourced from PubChem (CID 57371100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).