ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate

C11H14F3IO2 — CID 175091015

IUPACethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate
SMILESCCOC(=O)C(I)=C1CCCCC1C(F)(F)F
InChIInChI=1S/C11H14F3IO2/c1-2-17-10(16)9(15)7-5-3-4-6-8(7)11(12,13)14/h8H,2-6H2,1H3
InChIKeyJQMHEOWAJDTXQM-UHFFFAOYSA-N
MW362.13 g/mol
LogP3.99
Rot. Bonds2

About ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate

ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate (PubChem CID 175091015) has the molecular formula C11H14F3IO2 and a molecular weight of 362.13 g/mol. Its IUPAC name is ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate
PubChem CID175091015
Molecular FormulaC11H14F3IO2
Molecular Weight362.13 g/mol
Exact Mass362.00
IUPAC Nameethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate
SMILESCCOC(=O)C(I)=C1CCCCC1C(F)(F)F
InChIInChI=1S/C11H14F3IO2/c1-2-17-10(16)9(15)7-5-3-4-6-8(7)11(12,13)14/h8H,2-6H2,1H3
InChIKeyJQMHEOWAJDTXQM-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.13
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate?
The IUPAC name of ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate (CID 175091015) is ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate.
What is the SMILES notation for ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate?
The canonical SMILES for ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate is CCOC(=O)C(I)=C1CCCCC1C(F)(F)F.
What is the InChIKey of ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate?
The InChIKey is JQMHEOWAJDTXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3IO2/c1-2-17-10(16)9(15)7-5-3-4-6-8(7)11(12,13)14/h8H,2-6H2,1H3.
What are the key properties of ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate?
ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate has a molecular weight of 362.13 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-2-[2-(trifluoromethyl)cyclohexylidene]acetate is sourced from PubChem (CID 175091015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).