4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile

C13H15BrFNO — CID 112613920

IUPAC4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1c(F)cccc1CBr
InChIInChI=1S/C13H15BrFNO/c1-13(2,9-16)6-7-17-12-10(8-14)4-3-5-11(12)15/h3-5H,6-8H2,1-2H3
InChIKeyLXKGUQJYPVRUQI-UHFFFAOYSA-N
MW300.17 g/mol
LogP4.04
Rot. Bonds5

About 4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile

4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile (PubChem CID 112613920) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
PubChem CID112613920
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1c(F)cccc1CBr
InChIInChI=1S/C13H15BrFNO/c1-13(2,9-16)6-7-17-12-10(8-14)4-3-5-11(12)15/h3-5H,6-8H2,1-2H3
InChIKeyLXKGUQJYPVRUQI-UHFFFAOYSA-N
XLogP4.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-bromo-6-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253195
4-[2-(2-aminopropyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112615925
1-(bromomethyl)-3-fluoro-2-(3-methoxy-3-methylbutoxy)benzene
CID 103034332
5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile
CID 115955004
6-[2-(ethylaminomethyl)-6-fluorophenoxy]-2,2-dimethylhexanenitrile
CID 106708883
5-[2-fluoro-6-(propylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 115953409
1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
CID 112614053
4-(2,6-difluorophenoxy)-2-methyl-2-(methylamino)butanenitrile
CID 81269482
1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 112613586
4-[2-(ethylaminomethyl)-6-methylphenoxy]-2,2-dimethylbutanenitrile
CID 112609120
4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458
1-(bromomethyl)-3-fluoro-2-(2-phenylsulfanylethoxy)benzene
CID 112614027

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile (CID 112613920) is 4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1c(F)cccc1CBr.
What is the InChIKey of 4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is LXKGUQJYPVRUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-13(2,9-16)6-7-17-12-10(8-14)4-3-5-11(12)15/h3-5H,6-8H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile?
4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 300.17 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 112613920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).