4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile

C22H18F6N2O2 — CID 11662506

IUPAC4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
SMILESCC(CCCCOc1ccc(C#N)c(C(F)(F)F)c1)Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H18F6N2O2/c1-14(32-18-8-6-16(13-30)20(11-18)22(26,27)28)4-2-3-9-31-17-7-5-15(12-29)19(10-17)21(23,24)25/h5-8,10-11,14H,2-4,9H2,1H3
InChIKeyZVXGSAHIZCQVBY-UHFFFAOYSA-N
MW456.39 g/mol
LogP6.48
Rot. Bonds8

About 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile

4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 11662506) has the molecular formula C22H18F6N2O2 and a molecular weight of 456.39 g/mol. Its IUPAC name is 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID11662506
Molecular FormulaC22H18F6N2O2
Molecular Weight456.39 g/mol
Exact Mass456.13
IUPAC Name4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
SMILESCC(CCCCOc1ccc(C#N)c(C(F)(F)F)c1)Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H18F6N2O2/c1-14(32-18-8-6-16(13-30)20(11-18)22(26,27)28)4-2-3-9-31-17-7-5-15(12-29)19(10-17)21(23,24)25/h5-8,10-11,14H,2-4,9H2,1H3
InChIKeyZVXGSAHIZCQVBY-UHFFFAOYSA-N
XLogP6.48
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile (CID 11662506) is 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile is CC(CCCCOc1ccc(C#N)c(C(F)(F)F)c1)Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZVXGSAHIZCQVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O2/c1-14(32-18-8-6-16(13-30)20(11-18)22(26,27)28)4-2-3-9-31-17-7-5-15(12-29)19(10-17)21(23,24)25/h5-8,10-11,14H,2-4,9H2,1H3.
What are the key properties of 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile?
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 456.39 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11662506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).