4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile

C19H19BrFN3 — CID 162433952

IUPAC4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESCC(c1ccc(Br)cc1)C1CNCCN1c1ccc(C#N)cc1F
InChIInChI=1S/C19H19BrFN3/c1-13(15-3-5-16(20)6-4-15)19-12-23-8-9-24(19)18-7-2-14(11-22)10-17(18)21/h2-7,10,13,19,23H,8-9,12H2,1H3
InChIKeyGHIGVGGYFPYYFE-UHFFFAOYSA-N
MW388.28 g/mol
LogP4.04
Rot. Bonds3

About 4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile

4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 162433952) has the molecular formula C19H19BrFN3 and a molecular weight of 388.28 g/mol. Its IUPAC name is 4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
PubChem CID162433952
Molecular FormulaC19H19BrFN3
Molecular Weight388.28 g/mol
Exact Mass387.07
IUPAC Name4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile
SMILESCC(c1ccc(Br)cc1)C1CNCCN1c1ccc(C#N)cc1F
InChIInChI=1S/C19H19BrFN3/c1-13(15-3-5-16(20)6-4-15)19-12-23-8-9-24(19)18-7-2-14(11-22)10-17(18)21/h2-7,10,13,19,23H,8-9,12H2,1H3
InChIKeyGHIGVGGYFPYYFE-UHFFFAOYSA-N
XLogP4.04
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 162433952) is 4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile is CC(c1ccc(Br)cc1)C1CNCCN1c1ccc(C#N)cc1F.
What is the InChIKey of 4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile?
The InChIKey is GHIGVGGYFPYYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN3/c1-13(15-3-5-16(20)6-4-15)19-12-23-8-9-24(19)18-7-2-14(11-22)10-17(18)21/h2-7,10,13,19,23H,8-9,12H2,1H3.
What are the key properties of 4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile?
4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 388.28 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(4-bromophenyl)ethyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 162433952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).