3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile

C15H20FN3 — CID 43421783

IUPAC3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
SMILESCC(C)N1CCN(Cc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H20FN3/c1-12(2)19-7-5-18(6-8-19)11-14-4-3-13(10-17)9-15(14)16/h3-4,9,12H,5-8,11H2,1-2H3
InChIKeyLHYCWGZYXYAVSD-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.22
Rot. Bonds3

About 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile

3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 43421783) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
PubChem CID43421783
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
SMILESCC(C)N1CCN(Cc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C15H20FN3/c1-12(2)19-7-5-18(6-8-19)11-14-4-3-13(10-17)9-15(14)16/h3-4,9,12H,5-8,11H2,1-2H3
InChIKeyLHYCWGZYXYAVSD-UHFFFAOYSA-N
XLogP2.22
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile (CID 43421783) is 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile is CC(C)N1CCN(Cc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is LHYCWGZYXYAVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-12(2)19-7-5-18(6-8-19)11-14-4-3-13(10-17)9-15(14)16/h3-4,9,12H,5-8,11H2,1-2H3.
What are the key properties of 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile?
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 43421783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).