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

C21H16F6N2O2 — CID 11517854

IUPAC4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCCCCOc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C21H16F6N2O2/c22-20(23,24)18-10-16(6-4-14(18)12-28)30-8-2-1-3-9-31-17-7-5-15(13-29)19(11-17)21(25,26)27/h4-7,10-11H,1-3,8-9H2
InChIKeyZAJATRPTPDFAPM-UHFFFAOYSA-N
MW442.36 g/mol
LogP6.10
Rot. Bonds8

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

4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 11517854) has the molecular formula C21H16F6N2O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID11517854
Molecular FormulaC21H16F6N2O2
Molecular Weight442.36 g/mol
Exact Mass442.11
IUPAC Name4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCCCCOc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C21H16F6N2O2/c22-20(23,24)18-10-16(6-4-14(18)12-28)30-8-2-1-3-9-31-17-7-5-15(13-29)19(11-17)21(25,26)27/h4-7,10-11H,1-3,8-9H2
InChIKeyZAJATRPTPDFAPM-UHFFFAOYSA-N
XLogP6.10
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 56.10
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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Related Compounds

4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
CID 82788933
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 61104600
4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile
CID 69111003
4-cyclobutyloxy-2-(trifluoromethyl)benzonitrile
CID 46181472
4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile
CID 69110944
4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 62348975

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile (CID 11517854) is 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCCCCCOc2ccc(C#N)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZAJATRPTPDFAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O2/c22-20(23,24)18-10-16(6-4-14(18)12-28)30-8-2-1-3-9-31-17-7-5-15(13-29)19(11-17)21(25,26)27/h4-7,10-11H,1-3,8-9H2.
What are the key properties of 4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile?
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 442.36 g/mol, XLogP of 6.10, 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]pentoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11517854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).