2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile

C15H19BrFN3 — CID 63339610

IUPAC2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H19BrFN3/c1-2-13(10-18)20-7-5-19(6-8-20)11-12-3-4-15(17)14(16)9-12/h3-4,9,13H,2,5-8,11H2,1H3
InChIKeySJCUJGPNUMEYSO-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.01
Rot. Bonds4

About 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile

2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile (PubChem CID 63339610) has the molecular formula C15H19BrFN3 and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
PubChem CID63339610
Molecular FormulaC15H19BrFN3
Molecular Weight340.24 g/mol
Exact Mass339.07
IUPAC Name2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C15H19BrFN3/c1-2-13(10-18)20-7-5-19(6-8-20)11-12-3-4-15(17)14(16)9-12/h3-4,9,13H,2,5-8,11H2,1H3
InChIKeySJCUJGPNUMEYSO-UHFFFAOYSA-N
XLogP3.01
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine
CID 62772303
2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]butanenitrile
CID 114849075
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylpiperazine
CID 765192
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]butanenitrile
CID 65323423
1-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103657157
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336214
1-[(3-bromo-4-fluorophenyl)methyl]-4-propylpiperidine
CID 63458840
1-[(3-bromo-4-fluorophenyl)methyl]-4-cyclopropylpiperazine
CID 47646907
2-[4-(2,2-difluoroethyl)piperazin-1-yl]butanenitrile
CID 55219345
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62592584
2-[4-[(4-chloro-2-fluorophenyl)methyl]piperazin-1-yl]pentanenitrile
CID 114849077

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile (CID 63339610) is 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile?
The InChIKey is SJCUJGPNUMEYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3/c1-2-13(10-18)20-7-5-19(6-8-20)11-12-3-4-15(17)14(16)9-12/h3-4,9,13H,2,5-8,11H2,1H3.
What are the key properties of 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile?
2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile has a molecular weight of 340.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-4-fluorophenyl)methyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63339610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).