ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate

C12H15F3O2 — CID 135008238

IUPACethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\C1C=CCCC1)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-2-17-11(16)8-10(12(13,14)15)9-6-4-3-5-7-9/h4,6,8-9H,2-3,5,7H2,1H3/b10-8+
InChIKeyIYIUEPNJAIBRCF-CSKARUKUSA-N
MW248.24 g/mol
LogP3.39
Rot. Bonds3

About ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate

ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate (PubChem CID 135008238) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate
PubChem CID135008238
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Nameethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\C1C=CCCC1)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-2-17-11(16)8-10(12(13,14)15)9-6-4-3-5-7-9/h4,6,8-9H,2-3,5,7H2,1H3/b10-8+
InChIKeyIYIUEPNJAIBRCF-CSKARUKUSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate (CID 135008238) is ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(\C1C=CCCC1)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate?
The InChIKey is IYIUEPNJAIBRCF-CSKARUKUSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-2-17-11(16)8-10(12(13,14)15)9-6-4-3-5-7-9/h4,6,8-9H,2-3,5,7H2,1H3/b10-8+.
What are the key properties of ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate has a molecular weight of 248.24 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-cyclohex-2-en-1-yl-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 135008238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).