4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile

C18H17F3N2O — CID 69111003

IUPAC4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile
SMILESCc1cccc(CCCCOc2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H17F3N2O/c1-13-5-4-7-15(23-13)6-2-3-10-24-16-9-8-14(12-22)17(11-16)18(19,20)21/h4-5,7-9,11H,2-3,6,10H2,1H3
InChIKeyZSGHJRUHFITELP-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.68
Rot. Bonds6

About 4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile

4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 69111003) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID69111003
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile
SMILESCc1cccc(CCCCOc2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C18H17F3N2O/c1-13-5-4-7-15(23-13)6-2-3-10-24-16-9-8-14(12-22)17(11-16)18(19,20)21/h4-5,7-9,11H,2-3,6,10H2,1H3
InChIKeyZSGHJRUHFITELP-UHFFFAOYSA-N
XLogP4.68
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
CID 82788933
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
3-[2-(6-methyl-2-pyridinyl)ethoxy]benzonitrile
CID 19357406
4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile
CID 69110944
4-(2-fluoro-3-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 107658030
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile (CID 69111003) is 4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile is Cc1cccc(CCCCOc2ccc(C#N)c(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZSGHJRUHFITELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c1-13-5-4-7-15(23-13)6-2-3-10-24-16-9-8-14(12-22)17(11-16)18(19,20)21/h4-5,7-9,11H,2-3,6,10H2,1H3.
What are the key properties of 4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile?
4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 334.34 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69111003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).