6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile

C15H19BrFNO — CID 106713091

IUPAC6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cc(F)cc(CBr)c1
InChIInChI=1S/C15H19BrFNO/c1-15(2,11-18)5-3-4-6-19-14-8-12(10-16)7-13(17)9-14/h7-9H,3-6,10H2,1-2H3
InChIKeyYGRPNZOSXPTRJK-UHFFFAOYSA-N
MW328.23 g/mol
LogP4.82
Rot. Bonds7

About 6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile

6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106713091) has the molecular formula C15H19BrFNO and a molecular weight of 328.23 g/mol. Its IUPAC name is 6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile
PubChem CID106713091
Molecular FormulaC15H19BrFNO
Molecular Weight328.23 g/mol
Exact Mass327.06
IUPAC Name6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cc(F)cc(CBr)c1
InChIInChI=1S/C15H19BrFNO/c1-15(2,11-18)5-3-4-6-19-14-8-12(10-16)7-13(17)9-14/h7-9H,3-6,10H2,1-2H3
InChIKeyYGRPNZOSXPTRJK-UHFFFAOYSA-N
XLogP4.82
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713067
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
6-(2-bromo-4,6-difluorophenoxy)-2,2-dimethylhexanenitrile
CID 106710547
1-(bromomethyl)-3-(2-tert-butylsulfonylethoxy)-5-fluorobenzene
CID 106726636
4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458
6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708751
6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 107745493
6-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 62786389
6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710554
4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid
CID 107675216
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
2,2-dimethyl-6-naphthalen-2-yloxyhexanenitrile
CID 106710365

Frequently Asked Questions

What is the IUPAC name of 6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile (CID 106713091) is 6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1cc(F)cc(CBr)c1.
What is the InChIKey of 6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is YGRPNZOSXPTRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO/c1-15(2,11-18)5-3-4-6-19-14-8-12(10-16)7-13(17)9-14/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile?
6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 328.23 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(bromomethyl)-5-fluorophenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).