2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile

C19H26BrFN2O — CID 90018759

IUPAC2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile
SMILESCCC(F)(CC)CN1CCC(COc2ccc(Br)c(C#N)c2)CC1
InChIInChI=1S/C19H26BrFN2O/c1-3-19(21,4-2)14-23-9-7-15(8-10-23)13-24-17-5-6-18(20)16(11-17)12-22/h5-6,11,15H,3-4,7-10,13-14H2,1-2H3
InChIKeyHLKHJCFVGWDOEE-UHFFFAOYSA-N
MW397.33 g/mol
LogP4.94
Rot. Bonds7

About 2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile

2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile (PubChem CID 90018759) has the molecular formula C19H26BrFN2O and a molecular weight of 397.33 g/mol. Its IUPAC name is 2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile
PubChem CID90018759
Molecular FormulaC19H26BrFN2O
Molecular Weight397.33 g/mol
Exact Mass396.12
IUPAC Name2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile
SMILESCCC(F)(CC)CN1CCC(COc2ccc(Br)c(C#N)c2)CC1
InChIInChI=1S/C19H26BrFN2O/c1-3-19(21,4-2)14-23-9-7-15(8-10-23)13-24-17-5-6-18(20)16(11-17)12-22/h5-6,11,15H,3-4,7-10,13-14H2,1-2H3
InChIKeyHLKHJCFVGWDOEE-UHFFFAOYSA-N
XLogP4.94
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile?
The IUPAC name of 2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile (CID 90018759) is 2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile?
The canonical SMILES for 2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile is CCC(F)(CC)CN1CCC(COc2ccc(Br)c(C#N)c2)CC1.
What is the InChIKey of 2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile?
The InChIKey is HLKHJCFVGWDOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrFN2O/c1-3-19(21,4-2)14-23-9-7-15(8-10-23)13-24-17-5-6-18(20)16(11-17)12-22/h5-6,11,15H,3-4,7-10,13-14H2,1-2H3.
What are the key properties of 2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile?
2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile has a molecular weight of 397.33 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 90018759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).