(3,3-difluorocyclobutyl) formate

C5H6F2O2 — CID 87130107

IUPAC(3,3-difluorocyclobutyl) formate
SMILESO=COC1CC(F)(F)C1
InChIInChI=1S/C5H6F2O2/c6-5(7)1-4(2-5)9-3-8/h3-4H,1-2H2
InChIKeyRFGXJHXBNSJVAN-UHFFFAOYSA-N
MW136.10 g/mol
LogP0.96
Rot. Bonds2

About (3,3-difluorocyclobutyl) formate

(3,3-difluorocyclobutyl) formate (PubChem CID 87130107) has the molecular formula C5H6F2O2 and a molecular weight of 136.10 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) formate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) formate
PubChem CID87130107
Molecular FormulaC5H6F2O2
Molecular Weight136.10 g/mol
Exact Mass136.03
IUPAC Name(3,3-difluorocyclobutyl) formate
SMILESO=COC1CC(F)(F)C1
InChIInChI=1S/C5H6F2O2/c6-5(7)1-4(2-5)9-3-8/h3-4H,1-2H2
InChIKeyRFGXJHXBNSJVAN-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.10
LogP ≤ 50.96
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 (3,3-difluorocyclobutyl) formate?
The IUPAC name of (3,3-difluorocyclobutyl) formate (CID 87130107) is (3,3-difluorocyclobutyl) formate.
What is the SMILES notation for (3,3-difluorocyclobutyl) formate?
The canonical SMILES for (3,3-difluorocyclobutyl) formate is O=COC1CC(F)(F)C1.
What is the InChIKey of (3,3-difluorocyclobutyl) formate?
The InChIKey is RFGXJHXBNSJVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O2/c6-5(7)1-4(2-5)9-3-8/h3-4H,1-2H2.
What are the key properties of (3,3-difluorocyclobutyl) formate?
(3,3-difluorocyclobutyl) formate has a molecular weight of 136.10 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) formate is sourced from PubChem (CID 87130107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).