ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile

C22H27F3N2 — CID 144776362

IUPACethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile
SMILESC=CC(=C\C(=C/C)c1cccc(C(F)(F)F)c1)/C(CC)=C(\C#N)NC.CC
InChIInChI=1S/C20H21F3N2.C2H6/c1-5-14(16-9-8-10-17(12-16)20(21,22)23)11-15(6-2)18(7-3)19(13-24)25-4;1-2/h5-6,8-12,25H,2,7H2,1,3-4H3;1-2H3/b14-5+,15-11+,19-18+;
InChIKeyUZAOOIUXVMFVOD-RMBYEKRHSA-N
MW376.47 g/mol
LogP6.65
Rot. Bonds6

About ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile

ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile (PubChem CID 144776362) has the molecular formula C22H27F3N2 and a molecular weight of 376.47 g/mol. Its IUPAC name is ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile.

Molecular Properties

Compound Nameethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile
PubChem CID144776362
Molecular FormulaC22H27F3N2
Molecular Weight376.47 g/mol
Exact Mass376.21
IUPAC Nameethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile
SMILESC=CC(=C\C(=C/C)c1cccc(C(F)(F)F)c1)/C(CC)=C(\C#N)NC.CC
InChIInChI=1S/C20H21F3N2.C2H6/c1-5-14(16-9-8-10-17(12-16)20(21,22)23)11-15(6-2)18(7-3)19(13-24)25-4;1-2/h5-6,8-12,25H,2,7H2,1,3-4H3;1-2H3/b14-5+,15-11+,19-18+;
InChIKeyUZAOOIUXVMFVOD-RMBYEKRHSA-N
XLogP6.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 56.65
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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Related Compounds

(3E)-4-[3-(trifluoromethyl)phenyl]hexa-3,5-dien-2-imine
CID 162594183
1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-(trifluoromethyl)benzene
CID 166855001
pent-1-ene;3-(trifluoromethyl)benzamide
CID 174337968
2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
CID 2890174
(2Z,4E)-2-benzoyl-5-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]penta-2,4-dienenitrile
CID 10317065
3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 54553871
N-methoxy-1-[3-(trifluoromethyl)phenyl]ethenamine
CID 56978932
2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 57174793
N'-(ethenylamino)-3-(trifluoromethyl)benzenecarboximidamide
CID 172946963
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
CID 164596008
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 124549989

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile?
The IUPAC name of ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile (CID 144776362) is ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile.
What is the SMILES notation for ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile?
The canonical SMILES for ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile is C=CC(=C\C(=C/C)c1cccc(C(F)(F)F)c1)/C(CC)=C(\C#N)NC.CC.
What is the InChIKey of ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile?
The InChIKey is UZAOOIUXVMFVOD-RMBYEKRHSA-N. The full InChI is InChI=1S/C20H21F3N2.C2H6/c1-5-14(16-9-8-10-17(12-16)20(21,22)23)11-15(6-2)18(7-3)19(13-24)25-4;1-2/h5-6,8-12,25H,2,7H2,1,3-4H3;1-2H3/b14-5+,15-11+,19-18+;.
What are the key properties of ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile?
ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile has a molecular weight of 376.47 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E,6E)-4-ethenyl-3-ethyl-2-(methylamino)-6-[3-(trifluoromethyl)phenyl]octa-2,4,6-trienenitrile is sourced from PubChem (CID 144776362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).