propan-2-yl 3,3-difluorocyclobutane-1-carboxylate

C8H12F2O2 — CID 131200165

IUPACpropan-2-yl 3,3-difluorocyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1CC(F)(F)C1
InChIInChI=1S/C8H12F2O2/c1-5(2)12-7(11)6-3-8(9,10)4-6/h5-6H,3-4H2,1-2H3
InChIKeyIQOUEQLUEAESEK-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.98
Rot. Bonds2

About propan-2-yl 3,3-difluorocyclobutane-1-carboxylate

propan-2-yl 3,3-difluorocyclobutane-1-carboxylate (PubChem CID 131200165) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is propan-2-yl 3,3-difluorocyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3,3-difluorocyclobutane-1-carboxylate
PubChem CID131200165
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Namepropan-2-yl 3,3-difluorocyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1CC(F)(F)C1
InChIInChI=1S/C8H12F2O2/c1-5(2)12-7(11)6-3-8(9,10)4-6/h5-6H,3-4H2,1-2H3
InChIKeyIQOUEQLUEAESEK-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,3-difluorocyclobutane-1-carboxylate?
The IUPAC name of propan-2-yl 3,3-difluorocyclobutane-1-carboxylate (CID 131200165) is propan-2-yl 3,3-difluorocyclobutane-1-carboxylate.
What is the SMILES notation for propan-2-yl 3,3-difluorocyclobutane-1-carboxylate?
The canonical SMILES for propan-2-yl 3,3-difluorocyclobutane-1-carboxylate is CC(C)OC(=O)C1CC(F)(F)C1.
What is the InChIKey of propan-2-yl 3,3-difluorocyclobutane-1-carboxylate?
The InChIKey is IQOUEQLUEAESEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-5(2)12-7(11)6-3-8(9,10)4-6/h5-6H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 3,3-difluorocyclobutane-1-carboxylate?
propan-2-yl 3,3-difluorocyclobutane-1-carboxylate has a molecular weight of 178.18 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,3-difluorocyclobutane-1-carboxylate is sourced from PubChem (CID 131200165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).