ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate

C11H13F2NO2 — CID 129182679

IUPACethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate
SMILESC=N/C=C(F)\C=C/C/C=C(\F)C(=O)OCC
InChIInChI=1S/C11H13F2NO2/c1-3-16-11(15)10(13)7-5-4-6-9(12)8-14-2/h4,6-8H,2-3,5H2,1H3/b6-4-,9-8+,10-7-
InChIKeyAMQIATCQFJURQS-UBJJAYGUSA-N
MW229.23 g/mol
LogP2.86
Rot. Bonds6

About ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate

ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate (PubChem CID 129182679) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate.

Molecular Properties

Compound Nameethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate
PubChem CID129182679
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Nameethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate
SMILESC=N/C=C(F)\C=C/C/C=C(\F)C(=O)OCC
InChIInChI=1S/C11H13F2NO2/c1-3-16-11(15)10(13)7-5-4-6-9(12)8-14-2/h4,6-8H,2-3,5H2,1H3/b6-4-,9-8+,10-7-
InChIKeyAMQIATCQFJURQS-UBJJAYGUSA-N
XLogP2.86
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate?
The IUPAC name of ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate (CID 129182679) is ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate.
What is the SMILES notation for ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate?
The canonical SMILES for ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate is C=N/C=C(F)\C=C/C/C=C(\F)C(=O)OCC.
What is the InChIKey of ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate?
The InChIKey is AMQIATCQFJURQS-UBJJAYGUSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-3-16-11(15)10(13)7-5-4-6-9(12)8-14-2/h4,6-8H,2-3,5H2,1H3/b6-4-,9-8+,10-7-.
What are the key properties of ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate?
ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate has a molecular weight of 229.23 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5Z,7E)-2,7-difluoro-8-(methylideneamino)octa-2,5,7-trienoate is sourced from PubChem (CID 129182679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).