propan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate

C10H14F4O2 — CID 118077465

IUPACpropan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1CC(C(F)F)(C(F)F)C1
InChIInChI=1S/C10H14F4O2/c1-5(2)16-7(15)6-3-10(4-6,8(11)12)9(13)14/h5-6,8-9H,3-4H2,1-2H3
InChIKeyIJJXXFRZUCESLE-UHFFFAOYSA-N
MW242.21 g/mol
LogP2.86
Rot. Bonds4

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

propan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate (PubChem CID 118077465) has the molecular formula C10H14F4O2 and a molecular weight of 242.21 g/mol. Its IUPAC name is propan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate
PubChem CID118077465
Molecular FormulaC10H14F4O2
Molecular Weight242.21 g/mol
Exact Mass242.09
IUPAC Namepropan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1CC(C(F)F)(C(F)F)C1
InChIInChI=1S/C10H14F4O2/c1-5(2)16-7(15)6-3-10(4-6,8(11)12)9(13)14/h5-6,8-9H,3-4H2,1-2H3
InChIKeyIJJXXFRZUCESLE-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 52.86
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-bis(difluoromethyl)cyclobutane-1-carboxylate?
The IUPAC name of propan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate (CID 118077465) is propan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for propan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate?
The canonical SMILES for propan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate is CC(C)OC(=O)C1CC(C(F)F)(C(F)F)C1.
What is the InChIKey of propan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate?
The InChIKey is IJJXXFRZUCESLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F4O2/c1-5(2)16-7(15)6-3-10(4-6,8(11)12)9(13)14/h5-6,8-9H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate?
propan-2-yl 3,3-bis(difluoromethyl)cyclobutane-1-carboxylate has a molecular weight of 242.21 g/mol, XLogP of 2.86, 4 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-bis(difluoromethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 118077465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).