4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile

C18H18FNO — CID 82137559

IUPAC4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile
SMILESCc1ccc(OCCC(C#N)c2cccc(F)c2)c(C)c1
InChIInChI=1S/C18H18FNO/c1-13-6-7-18(14(2)10-13)21-9-8-16(12-20)15-4-3-5-17(19)11-15/h3-7,10-11,16H,8-9H2,1-2H3
InChIKeyZYBMJIKGOUJCAY-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.52
Rot. Bonds5

About 4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile

4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile (PubChem CID 82137559) has the molecular formula C18H18FNO and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile.

Molecular Properties

Compound Name4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile
PubChem CID82137559
Molecular FormulaC18H18FNO
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile
SMILESCc1ccc(OCCC(C#N)c2cccc(F)c2)c(C)c1
InChIInChI=1S/C18H18FNO/c1-13-6-7-18(14(2)10-13)21-9-8-16(12-20)15-4-3-5-17(19)11-15/h3-7,10-11,16H,8-9H2,1-2H3
InChIKeyZYBMJIKGOUJCAY-UHFFFAOYSA-N
XLogP4.52
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile
CID 82137731
4-(2-ethoxyphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137578
4-(2-fluorophenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137552
4-(2,4-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137872
4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
CID 82136950
2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
CID 82137521
4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137556
2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile
CID 82137183
2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile
CID 82137068
2-(3-fluorophenyl)-5-phenoxypentanenitrile
CID 82137523
4-(2,5-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137871
4-(2-chloro-5-methylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137047

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile?
The IUPAC name of 4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile (CID 82137559) is 4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile.
What is the SMILES notation for 4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile?
The canonical SMILES for 4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile is Cc1ccc(OCCC(C#N)c2cccc(F)c2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile?
The InChIKey is ZYBMJIKGOUJCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO/c1-13-6-7-18(14(2)10-13)21-9-8-16(12-20)15-4-3-5-17(19)11-15/h3-7,10-11,16H,8-9H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile?
4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile has a molecular weight of 283.35 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile is sourced from PubChem (CID 82137559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).