ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate

C11H15F3O2 — CID 68983819

IUPACethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate
SMILESCCOC(=O)C=C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O2/c1-2-16-10(15)7-8-3-5-9(6-4-8)11(12,13)14/h7,9H,2-6H2,1H3/b8-7-
InChIKeyZZMDAUKFWMSECM-FPLPWBNLSA-N
MW236.23 g/mol
LogP3.23
Rot. Bonds2

About ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate

ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate (PubChem CID 68983819) has the molecular formula C11H15F3O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate
PubChem CID68983819
Molecular FormulaC11H15F3O2
Molecular Weight236.23 g/mol
Exact Mass236.10
IUPAC Nameethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate
SMILESCCOC(=O)C=C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C11H15F3O2/c1-2-16-10(15)7-8-3-5-9(6-4-8)11(12,13)14/h7,9H,2-6H2,1H3/b8-7-
InChIKeyZZMDAUKFWMSECM-FPLPWBNLSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 53.23
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 ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate?
The IUPAC name of ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate (CID 68983819) is ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate?
The canonical SMILES for ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate is CCOC(=O)C=C1CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate?
The InChIKey is ZZMDAUKFWMSECM-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H15F3O2/c1-2-16-10(15)7-8-3-5-9(6-4-8)11(12,13)14/h7,9H,2-6H2,1H3/b8-7-.
What are the key properties of ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate?
ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate has a molecular weight of 236.23 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethyl)cyclohexylidene]acetate is sourced from PubChem (CID 68983819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).