propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate

C9H12F4O2 — CID 118061692

IUPACpropan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1(C(F)F)CC(F)(F)C1
InChIInChI=1S/C9H12F4O2/c1-5(2)15-7(14)8(6(10)11)3-9(12,13)4-8/h5-6H,3-4H2,1-2H3
InChIKeyLRQMHNFRUYCYKD-UHFFFAOYSA-N
MW228.18 g/mol
LogP2.62
Rot. Bonds3

About propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate

propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate (PubChem CID 118061692) has the molecular formula C9H12F4O2 and a molecular weight of 228.18 g/mol. Its IUPAC name is propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate
PubChem CID118061692
Molecular FormulaC9H12F4O2
Molecular Weight228.18 g/mol
Exact Mass228.08
IUPAC Namepropan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1(C(F)F)CC(F)(F)C1
InChIInChI=1S/C9H12F4O2/c1-5(2)15-7(14)8(6(10)11)3-9(12,13)4-8/h5-6H,3-4H2,1-2H3
InChIKeyLRQMHNFRUYCYKD-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate?
The IUPAC name of propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate (CID 118061692) is propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate is CC(C)OC(=O)C1(C(F)F)CC(F)(F)C1.
What is the InChIKey of propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate?
The InChIKey is LRQMHNFRUYCYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4O2/c1-5(2)15-7(14)8(6(10)11)3-9(12,13)4-8/h5-6H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate?
propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate has a molecular weight of 228.18 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(difluoromethyl)-3,3-difluorocyclobutane-1-carboxylate is sourced from PubChem (CID 118061692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).