ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile

C11H14FN — CID 143563021

IUPACethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile
SMILESC=C/C=C(C#N)\C(F)=C/C=C.CC
InChIInChI=1S/C9H8FN.C2H6/c1-3-5-8(7-11)9(10)6-4-2;1-2/h3-6H,1-2H2;1-2H3/b8-5-,9-6+;
InChIKeyISKOTNXLEBVOCS-BJHRKZFFSA-N
MW179.24 g/mol
LogP3.69
Rot. Bonds3

About ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile

ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile (PubChem CID 143563021) has the molecular formula C11H14FN and a molecular weight of 179.24 g/mol. Its IUPAC name is ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Nameethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile
PubChem CID143563021
Molecular FormulaC11H14FN
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Nameethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile
SMILESC=C/C=C(C#N)\C(F)=C/C=C.CC
InChIInChI=1S/C9H8FN.C2H6/c1-3-5-8(7-11)9(10)6-4-2;1-2/h3-6H,1-2H2;1-2H3/b8-5-,9-6+;
InChIKeyISKOTNXLEBVOCS-BJHRKZFFSA-N
XLogP3.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 123756126
(2E)-2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 144768753
ethane;(3E)-4-fluoro-5-methylideneocta-1,3-dien-6-yne
CID 145351240
tert-butyl 2-cyanopenta-2,4-dienoate
CID 57006848
bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol
CID 173386989
ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienenitrile
CID 143537599
(3E,5E)-5-bromo-4-fluorohepta-1,3,5-triene
CID 142332735
ethane;(2E)-2-[(Z)-1-(4-ethylphenyl)prop-1-enyl]penta-2,4-dienenitrile
CID 142997933
(2E)-2-[(E)-1-[4-(aminomethyl)piperidin-1-yl]prop-1-enyl]penta-2,4-dienenitrile;ethane
CID 143478721
2-ethylsulfonylpenta-2,4-dienenitrile
CID 57251396
(2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide
CID 145048979
ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
CID 143068886

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile?
The IUPAC name of ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile (CID 143563021) is ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile.
What is the SMILES notation for ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile?
The canonical SMILES for ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile is C=C/C=C(C#N)\C(F)=C/C=C.CC.
What is the InChIKey of ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile?
The InChIKey is ISKOTNXLEBVOCS-BJHRKZFFSA-N. The full InChI is InChI=1S/C9H8FN.C2H6/c1-3-5-8(7-11)9(10)6-4-2;1-2/h3-6H,1-2H2;1-2H3/b8-5-,9-6+;.
What are the key properties of ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile?
ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile has a molecular weight of 179.24 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 143563021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).