4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile

C12H14F2N2O — CID 81269482

IUPAC4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile
SMILESCNC(C)(C#N)CCOc1c(F)cccc1F
InChIInChI=1S/C12H14F2N2O/c1-12(8-15,16-2)6-7-17-11-9(13)4-3-5-10(11)14/h3-5,16H,6-7H2,1-2H3
InChIKeyQDESDCHGNHKZPH-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.24
Rot. Bonds5

About 4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile

4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile (PubChem CID 81269482) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is 4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile
PubChem CID81269482
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile
SMILESCNC(C)(C#N)CCOc1c(F)cccc1F
InChIInChI=1S/C12H14F2N2O/c1-12(8-15,16-2)6-7-17-11-9(13)4-3-5-10(11)14/h3-5,16H,6-7H2,1-2H3
InChIKeyQDESDCHGNHKZPH-UHFFFAOYSA-N
XLogP2.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2,6-difluorophenoxy)-2-(ethylamino)-2-methylhexanenitrile
CID 81268081
2-(ethylamino)-2-methyl-4-(2,3,5,6-tetrafluorophenoxy)butanenitrile
CID 103289965
4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112613920
5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 107170307
3-(2-fluorophenyl)-2-methyl-2-(methylamino)propanenitrile
CID 114831782
3-(2,6-difluorophenoxy)-N-methylpropan-1-amine
CID 81269290
4-[2-(2-aminopropyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112615925
methyl 6-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)hexanoate
CID 81265264
4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 79892079
2-methyl-2-(methylamino)-5-quinolin-5-yloxypentanenitrile
CID 103045530
6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708883
5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile
CID 115955004

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile?
The IUPAC name of 4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile (CID 81269482) is 4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile.
What is the SMILES notation for 4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile?
The canonical SMILES for 4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile is CNC(C)(C#N)CCOc1c(F)cccc1F.
What is the InChIKey of 4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile?
The InChIKey is QDESDCHGNHKZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-12(8-15,16-2)6-7-17-11-9(13)4-3-5-10(11)14/h3-5,16H,6-7H2,1-2H3.
What are the key properties of 4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile?
4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile has a molecular weight of 240.25 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile is sourced from PubChem (CID 81269482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).