ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile

C22H25F3N2O — CID 168904866

IUPACethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESCC.CCC(C)/C=N/c1cc(C#N)cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C20H19F3N2O.C2H6/c1-4-13(2)12-25-19-10-15(11-24)9-18(14(19)3)16-5-7-17(8-6-16)26-20(21,22)23;1-2/h5-10,12-13H,4H2,1-3H3;1-2H3/b25-12+;
InChIKeyGWDDDOPSRXGPRP-CYUVEUGNSA-N
MW390.45 g/mol
LogP7.21
Rot. Bonds5

About ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile

ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile (PubChem CID 168904866) has the molecular formula C22H25F3N2O and a molecular weight of 390.45 g/mol. Its IUPAC name is ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile.

Molecular Properties

Compound Nameethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile
PubChem CID168904866
Molecular FormulaC22H25F3N2O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Nameethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile
SMILESCC.CCC(C)/C=N/c1cc(C#N)cc(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C20H19F3N2O.C2H6/c1-4-13(2)12-25-19-10-15(11-24)9-18(14(19)3)16-5-7-17(8-6-16)26-20(21,22)23;1-2/h5-10,12-13H,4H2,1-3H3;1-2H3/b25-12+;
InChIKeyGWDDDOPSRXGPRP-CYUVEUGNSA-N
XLogP7.21
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.45
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990921
4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile
CID 172648710
3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 162396131
(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile
CID 167090896
N-ethenyl-N,2-dimethyl-5-pentan-3-yl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 168905645
2-(4-propan-2-ylphenyl)-4-(trifluoromethoxy)benzonitrile
CID 172989698
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
1-(4-ethylphenyl)-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388417
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
ethane;2-ethenyl-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905325
2-[3-cyano-2-[4-[3-cyano-1-(dicyanomethylidene)-5-(trifluoromethoxy)inden-2-yl]-2,5-bis(4-cyanophenyl)phenyl]-5-(trifluoromethoxy)inden-1-ylidene]propanedinitrile
CID 134300880
5-cyano-7-(4-cyanophenyl)-1H-indole-2-carboxamide;5-cyano-7-[4-(trifluoromethoxy)phenyl]-1H-indole-2-carboxamide;5-fluoro-7-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide
CID 160745304

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
The IUPAC name of ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile (CID 168904866) is ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile.
What is the SMILES notation for ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
The canonical SMILES for ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile is CC.CCC(C)/C=N/c1cc(C#N)cc(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
The InChIKey is GWDDDOPSRXGPRP-CYUVEUGNSA-N. The full InChI is InChI=1S/C20H19F3N2O.C2H6/c1-4-13(2)12-25-19-10-15(11-24)9-18(14(19)3)16-5-7-17(8-6-16)26-20(21,22)23;1-2/h5-10,12-13H,4H2,1-3H3;1-2H3/b25-12+;.
What are the key properties of ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile?
ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile has a molecular weight of 390.45 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-3-(2-methylbutylideneamino)-5-[4-(trifluoromethoxy)phenyl]benzonitrile is sourced from PubChem (CID 168904866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).