4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile

C13H16F2N2O — CID 43114983

IUPAC4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile
SMILESCNC(C)(C#N)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H16F2N2O/c1-13(9-16,17-2)8-7-10-3-5-11(6-4-10)18-12(14)15/h3-6,12,17H,7-8H2,1-2H3
InChIKeyQTKCFOPXLXKKEC-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.72
Rot. Bonds6

About 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile

4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile (PubChem CID 43114983) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile
PubChem CID43114983
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile
SMILESCNC(C)(C#N)CCc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H16F2N2O/c1-13(9-16,17-2)8-7-10-3-5-11(6-4-10)18-12(14)15/h3-6,12,17H,7-8H2,1-2H3
InChIKeyQTKCFOPXLXKKEC-UHFFFAOYSA-N
XLogP2.72
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-difluorobutyl)-4-(difluoromethoxy)benzene
CID 142625431
5-[4-(difluoromethoxy)phenyl]-3-methyl-3-(methylamino)pentan-1-ol
CID 65234748
5-[4-(difluoromethoxy)phenyl]-3-methyl-3-(methylamino)pentanoic acid
CID 65236992
4-[4-(difluoromethoxy)phenyl]-1,1-difluoro-2-methylbutan-2-ol
CID 80605943
ethyl 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanoate
CID 60786071
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylpropan-2-amine
CID 64866431
methyl 4-[4-(difluoromethoxy)phenyl]-2-hydroxy-2-methylbutanoate
CID 55048145
4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propylamino)butan-1-ol
CID 61055180
4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 43754267
3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile
CID 113322741
1-(difluoromethoxy)-4-[2-(4-methoxyphenyl)ethyl]benzene
CID 19436013
2-N-cyclopropyl-4-[4-(difluoromethoxy)phenyl]-2-methylbutane-1,2-diamine
CID 62072234

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile (CID 43114983) is 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile is CNC(C)(C#N)CCc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile?
The InChIKey is QTKCFOPXLXKKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-13(9-16,17-2)8-7-10-3-5-11(6-4-10)18-12(14)15/h3-6,12,17H,7-8H2,1-2H3.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile?
4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile has a molecular weight of 254.28 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile is sourced from PubChem (CID 43114983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).