2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile

C15H18FN3 — CID 103760705

IUPAC2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CN1CCN(C2CC2)CC1
InChIInChI=1S/C15H18FN3/c16-14-2-1-12(10-17)13(9-14)11-18-5-7-19(8-6-18)15-3-4-15/h1-2,9,15H,3-8,11H2
InChIKeyFJFGLGZOOAUODO-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.98
Rot. Bonds3

About 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile

2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 103760705) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID103760705
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CN1CCN(C2CC2)CC1
InChIInChI=1S/C15H18FN3/c16-14-2-1-12(10-17)13(9-14)11-18-5-7-19(8-6-18)15-3-4-15/h1-2,9,15H,3-8,11H2
InChIKeyFJFGLGZOOAUODO-UHFFFAOYSA-N
XLogP1.98
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902824
4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 64765966
2-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 135144481
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 75426436
2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
CID 107902863
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 107906014
2-[1-[(2-cyano-5-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 64763359
4-fluoro-2-[[4-(propylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 107909140
4-fluoro-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102794953

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile (CID 103760705) is 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CN1CCN(C2CC2)CC1.
What is the InChIKey of 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is FJFGLGZOOAUODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3/c16-14-2-1-12(10-17)13(9-14)11-18-5-7-19(8-6-18)15-3-4-15/h1-2,9,15H,3-8,11H2.
What are the key properties of 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 259.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103760705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).