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

C6H7F5O3 — CID 57371101

IUPAC1,1,1,2,2-pentafluoropentan-3-yl hydrogen 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)
InChIKeyGLIWGURRHWYDPS-UHFFFAOYSA-N
MW222.11 g/mol
LogP2.66
Rot. Bonds3

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

1,1,1,2,2-pentafluoropentan-3-yl hydrogen carbonate (PubChem CID 57371101) has the molecular formula C6H7F5O3 and a molecular weight of 222.11 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoropentan-3-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoropentan-3-yl hydrogen carbonate
PubChem CID57371101
Molecular FormulaC6H7F5O3
Molecular Weight222.11 g/mol
Exact Mass222.03
IUPAC Name1,1,1,2,2-pentafluoropentan-3-yl hydrogen 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)
InChIKeyGLIWGURRHWYDPS-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 hydrogen carbonate?
The IUPAC name of 1,1,1,2,2-pentafluoropentan-3-yl hydrogen carbonate (CID 57371101) is 1,1,1,2,2-pentafluoropentan-3-yl hydrogen carbonate.
What is the SMILES notation for 1,1,1,2,2-pentafluoropentan-3-yl hydrogen carbonate?
The canonical SMILES for 1,1,1,2,2-pentafluoropentan-3-yl hydrogen 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 hydrogen carbonate?
The InChIKey is GLIWGURRHWYDPS-UHFFFAOYSA-N. 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).
What are the key properties of 1,1,1,2,2-pentafluoropentan-3-yl hydrogen carbonate?
1,1,1,2,2-pentafluoropentan-3-yl hydrogen carbonate has a molecular weight of 222.11 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoropentan-3-yl hydrogen carbonate is sourced from PubChem (CID 57371101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).