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

C11H18F2O2 — CID 123745847

IUPACpropan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1(C(F)F)CC(C)(C)C1
InChIInChI=1S/C11H18F2O2/c1-7(2)15-9(14)11(8(12)13)5-10(3,4)6-11/h7-8H,5-6H2,1-4H3
InChIKeyBNRRMOZLCJKQQK-UHFFFAOYSA-N
MW220.26 g/mol
LogP3.01
Rot. Bonds3

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

propan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate (PubChem CID 123745847) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is propan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate
PubChem CID123745847
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Namepropan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate
SMILESCC(C)OC(=O)C1(C(F)F)CC(C)(C)C1
InChIInChI=1S/C11H18F2O2/c1-7(2)15-9(14)11(8(12)13)5-10(3,4)6-11/h7-8H,5-6H2,1-4H3
InChIKeyBNRRMOZLCJKQQK-UHFFFAOYSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 1-(trifluoromethyl)cyclobutane-1-carboxylate
CID 28309116
Ethyl 5,5,5-trifluoro-4,4-bistrifluoromethylvalerate
CID 129807196
2,2-Dimethyl-3-pentanol, heptafluorobutyrate
CID 91692880
4,4-Dimethyl-2-pentanol, heptafluorobutyrate
CID 91693203
Propan-2-yl 2-ethyl-4,4,4-trifluoro-2-methylbutanoate
CID 57591964
[1,1,1-Trifluoro-2,4-dimethyl-2-(trifluoromethyl)pentan-3-yl] butanoate
CID 57682189
[4-(Difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-methylpentan-2-yl] butanoate
CID 57682230
Pentan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 57954217
Pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 57954220
Butan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 57954222
Methyl 1-(trifluoromethyl)cyclobutane-1-carboxylate
CID 57959301
(5,5,5-Trifluoro-4-methylpentan-2-yl) 2,2-dimethylbutanoate
CID 58031142

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate?
The IUPAC name of propan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate (CID 123745847) is propan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate is CC(C)OC(=O)C1(C(F)F)CC(C)(C)C1.
What is the InChIKey of propan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate?
The InChIKey is BNRRMOZLCJKQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-7(2)15-9(14)11(8(12)13)5-10(3,4)6-11/h7-8H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate?
propan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate has a molecular weight of 220.26 g/mol, XLogP of 3.01, 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-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 123745847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).