2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile

C15H20FN3O — CID 115367570

IUPAC2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
SMILESCC(C)(O)CN1CCN(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C15H20FN3O/c1-15(2,20)11-18-5-7-19(8-6-18)13-4-3-12(10-17)14(16)9-13/h3-4,9,20H,5-8,11H2,1-2H3
InChIKeyPREDLLPBPRMYOR-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.59
Rot. Bonds3

About 2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile

2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile (PubChem CID 115367570) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
PubChem CID115367570
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
SMILESCC(C)(O)CN1CCN(c2ccc(C#N)c(F)c2)CC1
InChIInChI=1S/C15H20FN3O/c1-15(2,20)11-18-5-7-19(8-6-18)13-4-3-12(10-17)14(16)9-13/h3-4,9,20H,5-8,11H2,1-2H3
InChIKeyPREDLLPBPRMYOR-UHFFFAOYSA-N
XLogP1.59
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile (CID 115367570) is 2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile is CC(C)(O)CN1CCN(c2ccc(C#N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile?
The InChIKey is PREDLLPBPRMYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-15(2,20)11-18-5-7-19(8-6-18)13-4-3-12(10-17)14(16)9-13/h3-4,9,20H,5-8,11H2,1-2H3.
What are the key properties of 2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile?
2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile has a molecular weight of 277.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 115367570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).