tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate

C11H16F2O2 — CID 58908616

IUPACtert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate
SMILESCC(C)(C)OC(=O)C=CCC1CC1(F)F
InChIInChI=1S/C11H16F2O2/c1-10(2,3)15-9(14)6-4-5-8-7-11(8,12)13/h4,6,8H,5,7H2,1-3H3
InChIKeyBAZQENJXMGZIHH-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate

tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate (PubChem CID 58908616) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate
PubChem CID58908616
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Nametert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate
SMILESCC(C)(C)OC(=O)C=CCC1CC1(F)F
InChIInChI=1S/C11H16F2O2/c1-10(2,3)15-9(14)6-4-5-8-7-11(8,12)13/h4,6,8H,5,7H2,1-3H3
InChIKeyBAZQENJXMGZIHH-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.24
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate?
The IUPAC name of tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate (CID 58908616) is tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate.
What is the SMILES notation for tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate?
The canonical SMILES for tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate is CC(C)(C)OC(=O)C=CCC1CC1(F)F.
What is the InChIKey of tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate?
The InChIKey is BAZQENJXMGZIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-10(2,3)15-9(14)6-4-5-8-7-11(8,12)13/h4,6,8H,5,7H2,1-3H3.
What are the key properties of tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate?
tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate has a molecular weight of 218.24 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate is sourced from PubChem (CID 58908616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).