3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile

C15H18FN3 — CID 61441581

IUPAC3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2CCN(C3CC3)CC2)c1
InChIInChI=1S/C15H18FN3/c16-15-4-1-12(10-17)9-13(15)11-18-5-7-19(8-6-18)14-2-3-14/h1,4,9,14H,2-3,5-8,11H2
InChIKeyBAAREXXUMHRAMI-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.98
Rot. Bonds3

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

3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 61441581) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID61441581
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2CCN(C3CC3)CC2)c1
InChIInChI=1S/C15H18FN3/c16-15-4-1-12(10-17)9-13(15)11-18-5-7-19(8-6-18)14-2-3-14/h1,4,9,14H,2-3,5-8,11H2
InChIKeyBAAREXXUMHRAMI-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

3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 60745013
3-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 42927921
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-fluoro-3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103657062
4-fluoro-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63248960
3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 63340295
4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344628

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile (CID 61441581) is 3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CN2CCN(C3CC3)CC2)c1.
What is the InChIKey of 3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is BAAREXXUMHRAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3/c16-15-4-1-12(10-17)9-13(15)11-18-5-7-19(8-6-18)14-2-3-14/h1,4,9,14H,2-3,5-8,11H2.
What are the key properties of 3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
3-[(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 3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 61441581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).