ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate

C11H16F2O2 — CID 118646971

IUPACethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate
SMILESCCOC(=O)C(F)(F)C1=CCC(C)CC1
InChIInChI=1S/C11H16F2O2/c1-3-15-10(14)11(12,13)9-6-4-8(2)5-7-9/h6,8H,3-5,7H2,1-2H3
InChIKeyLUELKEKEFUSGEB-UHFFFAOYSA-N
MW218.24 g/mol
LogP2.93
Rot. Bonds3

About ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate

ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate (PubChem CID 118646971) has the molecular formula C11H16F2O2 and a molecular weight of 218.24 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate
PubChem CID118646971
Molecular FormulaC11H16F2O2
Molecular Weight218.24 g/mol
Exact Mass218.11
IUPAC Nameethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate
SMILESCCOC(=O)C(F)(F)C1=CCC(C)CC1
InChIInChI=1S/C11H16F2O2/c1-3-15-10(14)11(12,13)9-6-4-8(2)5-7-9/h6,8H,3-5,7H2,1-2H3
InChIKeyLUELKEKEFUSGEB-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate (CID 118646971) is ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate is CCOC(=O)C(F)(F)C1=CCC(C)CC1.
What is the InChIKey of ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate?
The InChIKey is LUELKEKEFUSGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2/c1-3-15-10(14)11(12,13)9-6-4-8(2)5-7-9/h6,8H,3-5,7H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate?
ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate 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 ethyl 2,2-difluoro-2-(4-methylcyclohexen-1-yl)acetate is sourced from PubChem (CID 118646971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).