4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile

C14H18F2N2O — CID 79892079

IUPAC4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCNCc1cc(F)c(OCCC(C)(C)C#N)c(F)c1
InChIInChI=1S/C14H18F2N2O/c1-14(2,9-17)4-5-19-13-11(15)6-10(8-18-3)7-12(13)16/h6-7,18H,4-5,8H2,1-3H3
InChIKeyIBGIGJWYBZGHLD-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.00
Rot. Bonds6

About 4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile

4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile (PubChem CID 79892079) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
PubChem CID79892079
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCNCc1cc(F)c(OCCC(C)(C)C#N)c(F)c1
InChIInChI=1S/C14H18F2N2O/c1-14(2,9-17)4-5-19-13-11(15)6-10(8-18-3)7-12(13)16/h6-7,18H,4-5,8H2,1-3H3
InChIKeyIBGIGJWYBZGHLD-UHFFFAOYSA-N
XLogP3.00
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile
CID 79888422
1-[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylmethanamine
CID 115513282
1-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-N-methylmethanamine
CID 80698852
4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 107688351
1-(3,5-difluoro-4-hept-6-enoxyphenyl)-N-methylmethanamine
CID 107006244
2-[2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]ethoxy]ethanol
CID 79891777
4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]-2,2-dimethylbutanenitrile
CID 65250053
6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile
CID 106710547
1-[3,5-difluoro-4-(2-propylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 106722374
4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112613920
N-(cyanomethyl)-2-[2,6-difluoro-4-(methylaminomethyl)phenoxy]acetamide
CID 79891256
N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032859

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile (CID 79892079) is 4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile is CNCc1cc(F)c(OCCC(C)(C)C#N)c(F)c1.
What is the InChIKey of 4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is IBGIGJWYBZGHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c1-14(2,9-17)4-5-19-13-11(15)6-10(8-18-3)7-12(13)16/h6-7,18H,4-5,8H2,1-3H3.
What are the key properties of 4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile?
4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 268.31 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 79892079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).