2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate

C14H20F2O2 — CID 58226290

IUPAC2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C14H20F2O2/c1-13(2)10-5-4-9(11(13)8-10)6-7-18-12(17)14(3,15)16/h4,10-11H,5-8H2,1-3H3
InChIKeyYQAONYQEBJOXAW-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.57
Rot. Bonds4

About 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate

2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate (PubChem CID 58226290) has the molecular formula C14H20F2O2 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate
PubChem CID58226290
Molecular FormulaC14H20F2O2
Molecular Weight258.31 g/mol
Exact Mass258.14
IUPAC Name2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C14H20F2O2/c1-13(2)10-5-4-9(11(13)8-10)6-7-18-12(17)14(3,15)16/h4,10-11H,5-8H2,1-3H3
InChIKeyYQAONYQEBJOXAW-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate?
The IUPAC name of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate (CID 58226290) is 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate.
What is the SMILES notation for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate?
The canonical SMILES for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCCC1=CCC2CC1C2(C)C.
What is the InChIKey of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate?
The InChIKey is YQAONYQEBJOXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O2/c1-13(2)10-5-4-9(11(13)8-10)6-7-18-12(17)14(3,15)16/h4,10-11H,5-8H2,1-3H3.
What are the key properties of 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate?
2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate has a molecular weight of 258.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 2,2-difluoropropanoate is sourced from PubChem (CID 58226290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).