ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate

C16H19F2NO2 — CID 163238121

IUPACethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate
SMILESCCOC(=O)/C(C)=C1\CCC(F)(F)C(c2ccncc2)C1
InChIInChI=1S/C16H19F2NO2/c1-3-21-15(20)11(2)13-4-7-16(17,18)14(10-13)12-5-8-19-9-6-12/h5-6,8-9,14H,3-4,7,10H2,1-2H3/b13-11+
InChIKeyGOGOCODQGDQGDR-ACCUITESSA-N
MW295.33 g/mol
LogP3.86
Rot. Bonds3

About ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate

ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate (PubChem CID 163238121) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate
PubChem CID163238121
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Nameethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate
SMILESCCOC(=O)/C(C)=C1\CCC(F)(F)C(c2ccncc2)C1
InChIInChI=1S/C16H19F2NO2/c1-3-21-15(20)11(2)13-4-7-16(17,18)14(10-13)12-5-8-19-9-6-12/h5-6,8-9,14H,3-4,7,10H2,1-2H3/b13-11+
InChIKeyGOGOCODQGDQGDR-ACCUITESSA-N
XLogP3.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate?
The IUPAC name of ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate (CID 163238121) is ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate.
What is the SMILES notation for ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate?
The canonical SMILES for ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate is CCOC(=O)/C(C)=C1\CCC(F)(F)C(c2ccncc2)C1.
What is the InChIKey of ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate?
The InChIKey is GOGOCODQGDQGDR-ACCUITESSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-3-21-15(20)11(2)13-4-7-16(17,18)14(10-13)12-5-8-19-9-6-12/h5-6,8-9,14H,3-4,7,10H2,1-2H3/b13-11+.
What are the key properties of ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate?
ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate has a molecular weight of 295.33 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(4,4-difluoro-3-pyridin-4-ylcyclohexylidene)propanoate is sourced from PubChem (CID 163238121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).