ethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate

C12H17F3O2 — CID 104503559

IUPACethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate
SMILESCCOC(=O)C(C)=C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3O2/c1-3-17-11(16)8(2)9-5-4-6-10(7-9)12(13,14)15/h10H,3-7H2,1-2H3
InChIKeyHNNSPBVDWMUPDX-UHFFFAOYSA-N
MW250.26 g/mol
LogP3.62
Rot. Bonds2

About ethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate

ethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate (PubChem CID 104503559) has the molecular formula C12H17F3O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate
PubChem CID104503559
Molecular FormulaC12H17F3O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Nameethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate
SMILESCCOC(=O)C(C)=C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H17F3O2/c1-3-17-11(16)8(2)9-5-4-6-10(7-9)12(13,14)15/h10H,3-7H2,1-2H3
InChIKeyHNNSPBVDWMUPDX-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.62
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-[3-(trifluoromethyl)cyclohexylidene]propanoate?
The IUPAC name of ethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate (CID 104503559) is ethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate?
The canonical SMILES for ethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate is CCOC(=O)C(C)=C1CCCC(C(F)(F)F)C1.
What is the InChIKey of ethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate?
The InChIKey is HNNSPBVDWMUPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2/c1-3-17-11(16)8(2)9-5-4-6-10(7-9)12(13,14)15/h10H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate?
ethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate has a molecular weight of 250.26 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethyl)cyclohexylidene]propanoate is sourced from PubChem (CID 104503559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).