tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate

C11H18F2O2 — CID 135382676

IUPACtert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C(F)F)C1CC1
InChIInChI=1S/C11H18F2O2/c1-10(2,3)15-9(14)11(4,8(12)13)7-5-6-7/h7-8H,5-6H2,1-4H3
InChIKeyXICIUYXJYJAJTQ-UHFFFAOYSA-N
MW220.26 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate

tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate (PubChem CID 135382676) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate
PubChem CID135382676
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Nametert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C(F)F)C1CC1
InChIInChI=1S/C11H18F2O2/c1-10(2,3)15-9(14)11(4,8(12)13)7-5-6-7/h7-8H,5-6H2,1-4H3
InChIKeyXICIUYXJYJAJTQ-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate?
The IUPAC name of tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate (CID 135382676) is tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C(F)F)C1CC1.
What is the InChIKey of tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate?
The InChIKey is XICIUYXJYJAJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-10(2,3)15-9(14)11(4,8(12)13)7-5-6-7/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate?
tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate 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 tert-butyl 2-cyclopropyl-3,3-difluoro-2-methylpropanoate is sourced from PubChem (CID 135382676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).