ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile

C16H17FN2 — CID 145180646

IUPACethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C/C)c1ccc(F)cc1.C=CN
InChIInChI=1S/C14H12FN.C2H5N/c1-3-12(10-16)5-4-11(2)13-6-8-14(15)9-7-13;1-2-3/h3-9H,2H2,1H3;2H,1,3H2/b5-4-,12-3+;
InChIKeyMSZWPGWQVCFYGB-BFGDLSKDSA-N
MW256.32 g/mol
LogP3.95
Rot. Bonds3

About ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile

ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile (PubChem CID 145180646) has the molecular formula C16H17FN2 and a molecular weight of 256.32 g/mol. Its IUPAC name is ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile.

Molecular Properties

Compound Nameethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile
PubChem CID145180646
Molecular FormulaC16H17FN2
Molecular Weight256.32 g/mol
Exact Mass256.14
IUPAC Nameethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C/C)c1ccc(F)cc1.C=CN
InChIInChI=1S/C14H12FN.C2H5N/c1-3-12(10-16)5-4-11(2)13-6-8-14(15)9-7-13;1-2-3/h3-9H,2H2,1H3;2H,1,3H2/b5-4-,12-3+;
InChIKeyMSZWPGWQVCFYGB-BFGDLSKDSA-N
XLogP3.95
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile?
The IUPAC name of ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile (CID 145180646) is ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile.
What is the SMILES notation for ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile?
The canonical SMILES for ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile is C=C(/C=C\C(C#N)=C/C)c1ccc(F)cc1.C=CN.
What is the InChIKey of ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile?
The InChIKey is MSZWPGWQVCFYGB-BFGDLSKDSA-N. The full InChI is InChI=1S/C14H12FN.C2H5N/c1-3-12(10-16)5-4-11(2)13-6-8-14(15)9-7-13;1-2-3/h3-9H,2H2,1H3;2H,1,3H2/b5-4-,12-3+;.
What are the key properties of ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile?
ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile has a molecular weight of 256.32 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenamine;(2E,3Z)-2-ethylidene-5-(4-fluorophenyl)hexa-3,5-dienenitrile is sourced from PubChem (CID 145180646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).