5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile

C17H22BrFN2O — CID 90017625

IUPAC5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
SMILESCC(C)(F)CN1CCC(COc2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C17H22BrFN2O/c1-17(2,19)12-21-7-5-13(6-8-21)11-22-16-4-3-15(18)9-14(16)10-20/h3-4,9,13H,5-8,11-12H2,1-2H3
InChIKeyLJVIXCOBAUVUHN-UHFFFAOYSA-N
MW369.28 g/mol
LogP4.16
Rot. Bonds5

About 5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile

5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile (PubChem CID 90017625) has the molecular formula C17H22BrFN2O and a molecular weight of 369.28 g/mol. Its IUPAC name is 5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
PubChem CID90017625
Molecular FormulaC17H22BrFN2O
Molecular Weight369.28 g/mol
Exact Mass368.09
IUPAC Name5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile
SMILESCC(C)(F)CN1CCC(COc2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C17H22BrFN2O/c1-17(2,19)12-21-7-5-13(6-8-21)11-22-16-4-3-15(18)9-14(16)10-20/h3-4,9,13H,5-8,11-12H2,1-2H3
InChIKeyLJVIXCOBAUVUHN-UHFFFAOYSA-N
XLogP4.16
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile?
The IUPAC name of 5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile (CID 90017625) is 5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile?
The canonical SMILES for 5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile is CC(C)(F)CN1CCC(COc2ccc(Br)cc2C#N)CC1.
What is the InChIKey of 5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile?
The InChIKey is LJVIXCOBAUVUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O/c1-17(2,19)12-21-7-5-13(6-8-21)11-22-16-4-3-15(18)9-14(16)10-20/h3-4,9,13H,5-8,11-12H2,1-2H3.
What are the key properties of 5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile?
5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile has a molecular weight of 369.28 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 90017625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).