4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile

C17H15F2NO — CID 82137344

IUPAC4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile
SMILESCc1ccccc1C(C#N)CCOc1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2NO/c1-12-4-2-3-5-15(12)13(11-20)8-9-21-14-6-7-16(18)17(19)10-14/h2-7,10,13H,8-9H2,1H3
InChIKeyURKOJHRIDRCYDH-UHFFFAOYSA-N
MW287.31 g/mol
LogP4.35
Rot. Bonds5

About 4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile

4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile (PubChem CID 82137344) has the molecular formula C17H15F2NO and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile.

Molecular Properties

Compound Name4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile
PubChem CID82137344
Molecular FormulaC17H15F2NO
Molecular Weight287.31 g/mol
Exact Mass287.11
IUPAC Name4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile
SMILESCc1ccccc1C(C#N)CCOc1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2NO/c1-12-4-2-3-5-15(12)13(11-20)8-9-21-14-6-7-16(18)17(19)10-14/h2-7,10,13H,8-9H2,1H3
InChIKeyURKOJHRIDRCYDH-UHFFFAOYSA-N
XLogP4.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methylphenoxy)-2-(2-methylphenyl)butanenitrile
CID 82137294
2-(2-methylphenyl)-4-(4-propan-2-ylphenoxy)butanenitrile
CID 82137348
6-(3-methylphenoxy)-2-(2-methylphenyl)hexanenitrile
CID 82137305
5-(3-methoxyphenoxy)-2-(2-methylphenyl)pentanenitrile
CID 82137321
2-(2-fluorophenyl)-4-(2,4,5-trimethylphenoxy)butanenitrile
CID 82137279
2-(2-fluorophenyl)-4-(4-propan-2-ylphenoxy)butanenitrile
CID 82137277
4-(3,4-difluorophenoxy)-2-(ethylamino)butanenitrile
CID 55144879
5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile
CID 82137230
4-(3-methoxyphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137692
4-(2-ethoxyphenoxy)-2-(2-fluorophenyl)butanenitrile
CID 82137283
4-(2,6-dimethylphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137685
2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile
CID 82137092

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile?
The IUPAC name of 4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile (CID 82137344) is 4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile.
What is the SMILES notation for 4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile?
The canonical SMILES for 4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile is Cc1ccccc1C(C#N)CCOc1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile?
The InChIKey is URKOJHRIDRCYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO/c1-12-4-2-3-5-15(12)13(11-20)8-9-21-14-6-7-16(18)17(19)10-14/h2-7,10,13H,8-9H2,1H3.
What are the key properties of 4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile?
4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile has a molecular weight of 287.31 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenoxy)-2-(2-methylphenyl)butanenitrile is sourced from PubChem (CID 82137344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).