cyclobutyl 3,3-difluorocyclobutane-1-carboxylate

C9H12F2O2 — CID 126991531

IUPACcyclobutyl 3,3-difluorocyclobutane-1-carboxylate
SMILESO=C(OC1CCC1)C1CC(F)(F)C1
InChIInChI=1S/C9H12F2O2/c10-9(11)4-6(5-9)8(12)13-7-2-1-3-7/h6-7H,1-5H2
InChIKeyDPDWEGUJGRVVLA-UHFFFAOYSA-N
MW190.19 g/mol
LogP2.13
Rot. Bonds2

About cyclobutyl 3,3-difluorocyclobutane-1-carboxylate

cyclobutyl 3,3-difluorocyclobutane-1-carboxylate (PubChem CID 126991531) has the molecular formula C9H12F2O2 and a molecular weight of 190.19 g/mol. Its IUPAC name is cyclobutyl 3,3-difluorocyclobutane-1-carboxylate.

Molecular Properties

Compound Namecyclobutyl 3,3-difluorocyclobutane-1-carboxylate
PubChem CID126991531
Molecular FormulaC9H12F2O2
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namecyclobutyl 3,3-difluorocyclobutane-1-carboxylate
SMILESO=C(OC1CCC1)C1CC(F)(F)C1
InChIInChI=1S/C9H12F2O2/c10-9(11)4-6(5-9)8(12)13-7-2-1-3-7/h6-7H,1-5H2
InChIKeyDPDWEGUJGRVVLA-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3,3-difluorocyclobutane-1-carboxylate?
The IUPAC name of cyclobutyl 3,3-difluorocyclobutane-1-carboxylate (CID 126991531) is cyclobutyl 3,3-difluorocyclobutane-1-carboxylate.
What is the SMILES notation for cyclobutyl 3,3-difluorocyclobutane-1-carboxylate?
The canonical SMILES for cyclobutyl 3,3-difluorocyclobutane-1-carboxylate is O=C(OC1CCC1)C1CC(F)(F)C1.
What is the InChIKey of cyclobutyl 3,3-difluorocyclobutane-1-carboxylate?
The InChIKey is DPDWEGUJGRVVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O2/c10-9(11)4-6(5-9)8(12)13-7-2-1-3-7/h6-7H,1-5H2.
What are the key properties of cyclobutyl 3,3-difluorocyclobutane-1-carboxylate?
cyclobutyl 3,3-difluorocyclobutane-1-carboxylate has a molecular weight of 190.19 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3,3-difluorocyclobutane-1-carboxylate is sourced from PubChem (CID 126991531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).