4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile

C20H12F6N2O2 — CID 90949781

IUPAC4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile
SMILESCC(C=COc1ccc(C#N)c(C(F)(F)F)c1)Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H12F6N2O2/c1-12(30-16-5-3-14(11-28)18(9-16)20(24,25)26)6-7-29-15-4-2-13(10-27)17(8-15)19(21,22)23/h2-9,12H,1H3
InChIKeyWDJUEEHLHMBOCE-UHFFFAOYSA-N
MW426.32 g/mol
LogP5.83
Rot. Bonds5

About 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile

4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 90949781) has the molecular formula C20H12F6N2O2 and a molecular weight of 426.32 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID90949781
Molecular FormulaC20H12F6N2O2
Molecular Weight426.32 g/mol
Exact Mass426.08
IUPAC Name4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile
SMILESCC(C=COc1ccc(C#N)c(C(F)(F)F)c1)Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H12F6N2O2/c1-12(30-16-5-3-14(11-28)18(9-16)20(24,25)26)6-7-29-15-4-2-13(10-27)17(8-15)19(21,22)23/h2-9,12H,1H3
InChIKeyWDJUEEHLHMBOCE-UHFFFAOYSA-N
XLogP5.83
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.32
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
4-(3,4-dimethylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43320722
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 11681847
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 51051320
4-(2-fluoro-3-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 107658030
4-[4-[4-methanimidoyl-3-(trifluoromethyl)phenoxy]butan-2-yloxy]-2-(trifluoromethyl)benzonitrile
CID 162581453
5-but-3-yn-2-yloxy-2-(trifluoromethyl)benzonitrile
CID 106794916

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile (CID 90949781) is 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile is CC(C=COc1ccc(C#N)c(C(F)(F)F)c1)Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WDJUEEHLHMBOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N2O2/c1-12(30-16-5-3-14(11-28)18(9-16)20(24,25)26)6-7-29-15-4-2-13(10-27)17(8-15)19(21,22)23/h2-9,12H,1H3.
What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 426.32 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]but-1-enoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90949781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).