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

C6H6F6O3 — CID 21263421

IUPAC1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate
SMILESCCC(F)(OC(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F6O3/c1-2-4(7,15-3(13)14)5(8,9)6(10,11)12/h2H2,1H3,(H,13,14)
InChIKeyJNCJNUPALLVACM-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.95
Rot. Bonds3

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

1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate (PubChem CID 21263421) has the molecular formula C6H6F6O3 and a molecular weight of 240.10 g/mol. Its IUPAC name is 1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate.

Molecular Properties

Compound Name1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate
PubChem CID21263421
Molecular FormulaC6H6F6O3
Molecular Weight240.10 g/mol
Exact Mass240.02
IUPAC Name1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate
SMILESCCC(F)(OC(=O)O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F6O3/c1-2-4(7,15-3(13)14)5(8,9)6(10,11)12/h2H2,1H3,(H,13,14)
InChIKeyJNCJNUPALLVACM-UHFFFAOYSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.95
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 1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate?
The IUPAC name of 1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate (CID 21263421) is 1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate.
What is the SMILES notation for 1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate?
The canonical SMILES for 1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate is CCC(F)(OC(=O)O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate?
The InChIKey is JNCJNUPALLVACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O3/c1-2-4(7,15-3(13)14)5(8,9)6(10,11)12/h2H2,1H3,(H,13,14).
What are the key properties of 1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate?
1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate has a molecular weight of 240.10 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3-hexafluoropentan-3-yl hydrogen carbonate is sourced from PubChem (CID 21263421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).