1,1,1,3,3,3-hexafluoropropan-2-yl formate

C4H2F6O2 — CID 54060866

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl formate
SMILESO=COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2F6O2/c5-3(6,7)2(12-1-11)4(8,9)10/h1-2H
InChIKeyRWCCLESWSUCGID-UHFFFAOYSA-N
MW196.05 g/mol
LogP1.65
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl formate

1,1,1,3,3,3-hexafluoropropan-2-yl formate (PubChem CID 54060866) has the molecular formula C4H2F6O2 and a molecular weight of 196.05 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl formate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl formate
PubChem CID54060866
Molecular FormulaC4H2F6O2
Molecular Weight196.05 g/mol
Exact Mass196.00
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl formate
SMILESO=COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H2F6O2/c5-3(6,7)2(12-1-11)4(8,9)10/h1-2H
InChIKeyRWCCLESWSUCGID-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 formate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl formate (CID 54060866) is 1,1,1,3,3,3-hexafluoropropan-2-yl formate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl formate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl formate is O=COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl formate?
The InChIKey is RWCCLESWSUCGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F6O2/c5-3(6,7)2(12-1-11)4(8,9)10/h1-2H.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl formate?
1,1,1,3,3,3-hexafluoropropan-2-yl formate has a molecular weight of 196.05 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl formate is sourced from PubChem (CID 54060866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).