2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile

C16H22FN3 — CID 107902824

IUPAC2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCCC(C)N1CCN(Cc2cc(F)ccc2C#N)CC1
InChIInChI=1S/C16H22FN3/c1-3-13(2)20-8-6-19(7-9-20)12-15-10-16(17)5-4-14(15)11-18/h4-5,10,13H,3,6-9,12H2,1-2H3
InChIKeyMMXPKALGVNNBSE-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.61
Rot. Bonds4

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

2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile (PubChem CID 107902824) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
PubChem CID107902824
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
SMILESCCC(C)N1CCN(Cc2cc(F)ccc2C#N)CC1
InChIInChI=1S/C16H22FN3/c1-3-13(2)20-8-6-19(7-9-20)12-15-10-16(17)5-4-14(15)11-18/h4-5,10,13H,3,6-9,12H2,1-2H3
InChIKeyMMXPKALGVNNBSE-UHFFFAOYSA-N
XLogP2.61
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 64765966
2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 75426436
2-[(3,3-diethylpyrrolidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760887
4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 107906014
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
2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
CID 107902863
2-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902993

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile (CID 107902824) is 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile is CCC(C)N1CCN(Cc2cc(F)ccc2C#N)CC1.
What is the InChIKey of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is MMXPKALGVNNBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-3-13(2)20-8-6-19(7-9-20)12-15-10-16(17)5-4-14(15)11-18/h4-5,10,13H,3,6-9,12H2,1-2H3.
What are the key properties of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile?
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 275.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107902824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).