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

C14H16FN3O — CID 24703537

IUPAC3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC(=O)N1CCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C14H16FN3O/c1-11(19)18-6-4-17(5-7-18)10-13-8-12(9-16)2-3-14(13)15/h2-3,8H,4-7,10H2,1H3
InChIKeyMJRAFLXUEKIELK-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.36
Rot. Bonds2

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

3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 24703537) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID24703537
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCC(=O)N1CCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C14H16FN3O/c1-11(19)18-6-4-17(5-7-18)10-13-8-12(9-16)2-3-14(13)15/h2-3,8H,4-7,10H2,1H3
InChIKeyMJRAFLXUEKIELK-UHFFFAOYSA-N
XLogP1.36
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
3-[[4-(4-ethylbenzoyl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 35137953
4-fluoro-3-[[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344628
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
3-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 63340295
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
4-fluoro-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 64680346
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
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile (CID 24703537) is 3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile is CC(=O)N1CCN(Cc2cc(C#N)ccc2F)CC1.
What is the InChIKey of 3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is MJRAFLXUEKIELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-11(19)18-6-4-17(5-7-18)10-13-8-12(9-16)2-3-14(13)15/h2-3,8H,4-7,10H2,1H3.
What are the key properties of 3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 261.30 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 24703537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).