4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile

C15H23F2NO2 — CID 23405495

IUPAC4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile
SMILESCCC(CC(C)C#N)OC1(C)OC(F)(F)C2CCC1C2
InChIInChI=1S/C15H23F2NO2/c1-4-13(7-10(2)9-18)19-14(3)11-5-6-12(8-11)15(16,17)20-14/h10-13H,4-8H2,1-3H3
InChIKeyINCQYDDLKPUPTA-UHFFFAOYSA-N
MW287.35 g/mol
LogP4.09
Rot. Bonds5

About 4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile

4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile (PubChem CID 23405495) has the molecular formula C15H23F2NO2 and a molecular weight of 287.35 g/mol. Its IUPAC name is 4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile.

Molecular Properties

Compound Name4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile
PubChem CID23405495
Molecular FormulaC15H23F2NO2
Molecular Weight287.35 g/mol
Exact Mass287.17
IUPAC Name4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile
SMILESCCC(CC(C)C#N)OC1(C)OC(F)(F)C2CCC1C2
InChIInChI=1S/C15H23F2NO2/c1-4-13(7-10(2)9-18)19-14(3)11-5-6-12(8-11)15(16,17)20-14/h10-13H,4-8H2,1-3H3
InChIKeyINCQYDDLKPUPTA-UHFFFAOYSA-N
XLogP4.09
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile with MolForge

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Related Compounds

(2S,4R)-4-bromo-2-methylpentanenitrile
CID 124509329
2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane
CID 114774562
(2S)-2,4-dimethylpentanenitrile
CID 121493485
sodium 2-methylbutanenitrile
CID 23346888
2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane
CID 89448612
3-(4-ethoxypiperidin-1-yl)-2-methylpropanenitrile
CID 61220882
2-amino-3-[(2R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]propanenitrile
CID 54497637
ethyl 4-cyano-2-(trifluoromethyl)pentanoate
CID 174752311
3-iodo-2-methylpropanenitrile
CID 87227198
2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanenitrile
CID 80720323
2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile
CID 130514472
ethyl 2-cyano-2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-4-methylpentanoate
CID 169490565

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile?
The IUPAC name of 4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile (CID 23405495) is 4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile.
What is the SMILES notation for 4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile?
The canonical SMILES for 4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile is CCC(CC(C)C#N)OC1(C)OC(F)(F)C2CCC1C2.
What is the InChIKey of 4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile?
The InChIKey is INCQYDDLKPUPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO2/c1-4-13(7-10(2)9-18)19-14(3)11-5-6-12(8-11)15(16,17)20-14/h10-13H,4-8H2,1-3H3.
What are the key properties of 4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile?
4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile has a molecular weight of 287.35 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile is sourced from PubChem (CID 23405495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).