6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile

C14H16BrF2NO — CID 106710547

IUPAC6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1c(F)cc(F)cc1Br
InChIInChI=1S/C14H16BrF2NO/c1-14(2,9-18)5-3-4-6-19-13-11(15)7-10(16)8-12(13)17/h7-8H,3-6H2,1-2H3
InChIKeyLKRYOQMVEAGPKU-UHFFFAOYSA-N
MW332.19 g/mol
LogP4.83
Rot. Bonds6

About 6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile

6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile (PubChem CID 106710547) has the molecular formula C14H16BrF2NO and a molecular weight of 332.19 g/mol. Its IUPAC name is 6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile
PubChem CID106710547
Molecular FormulaC14H16BrF2NO
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1c(F)cc(F)cc1Br
InChIInChI=1S/C14H16BrF2NO/c1-14(2,9-18)5-3-4-6-19-13-11(15)7-10(16)8-12(13)17/h7-8H,3-6H2,1-2H3
InChIKeyLKRYOQMVEAGPKU-UHFFFAOYSA-N
XLogP4.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 107745493
6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713067
5-[4-(chloromethyl)-2,6-difluorophenoxy]-2,2-dimethylpentanenitrile
CID 79888422
6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106713091
6-(5-bromo-2,4-difluoroanilino)-2,2-dimethylhexanenitrile
CID 106709680
4-[2,6-difluoro-4-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 79892079
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile
CID 106710634
6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710554
6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708883
6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile
CID 106832439
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile (CID 106710547) is 6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1c(F)cc(F)cc1Br.
What is the InChIKey of 6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile?
The InChIKey is LKRYOQMVEAGPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO/c1-14(2,9-18)5-3-4-6-19-13-11(15)7-10(16)8-12(13)17/h7-8H,3-6H2,1-2H3.
What are the key properties of 6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile?
6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile has a molecular weight of 332.19 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).