4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile

C14H15FN4 — CID 63336896

IUPAC4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
SMILESN#CCN1CCN(Cc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C14H15FN4/c15-14-9-12(10-17)1-2-13(14)11-19-7-5-18(4-3-16)6-8-19/h1-2,9H,4-8,11H2
InChIKeySJHLXUCHROJEKT-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.34
Rot. Bonds3

About 4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile

4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 63336896) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
PubChem CID63336896
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
SMILESN#CCN1CCN(Cc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C14H15FN4/c15-14-9-12(10-17)1-2-13(14)11-19-7-5-18(4-3-16)6-8-19/h1-2,9H,4-8,11H2
InChIKeySJHLXUCHROJEKT-UHFFFAOYSA-N
XLogP1.34
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62823448
2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312459
3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 171995812
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24702661
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 56813394
3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 38559597
4-[[4-(3-aminopropoxy)piperidin-1-yl]methyl]-3-fluorobenzonitrile
CID 79736873
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile (CID 63336896) is 4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile is N#CCN1CCN(Cc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is SJHLXUCHROJEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c15-14-9-12(10-17)1-2-13(14)11-19-7-5-18(4-3-16)6-8-19/h1-2,9H,4-8,11H2.
What are the key properties of 4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile?
4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 258.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 63336896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).