2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile

C17H14BrFN4O2 — CID 55680767

IUPAC2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H14BrFN4O2/c18-12-4-5-16(17(10-12)23(24)25)22-8-6-21(7-9-22)15-3-1-2-14(19)13(15)11-20/h1-5,10H,6-9H2
InChIKeyMLWOJEJLQAGTEI-UHFFFAOYSA-N
MW405.23 g/mol
LogP3.69
Rot. Bonds3

About 2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile

2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile (PubChem CID 55680767) has the molecular formula C17H14BrFN4O2 and a molecular weight of 405.23 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile
PubChem CID55680767
Molecular FormulaC17H14BrFN4O2
Molecular Weight405.23 g/mol
Exact Mass404.03
IUPAC Name2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H14BrFN4O2/c18-12-4-5-16(17(10-12)23(24)25)22-8-6-21(7-9-22)15-3-1-2-14(19)13(15)11-20/h1-5,10H,6-9H2
InChIKeyMLWOJEJLQAGTEI-UHFFFAOYSA-N
XLogP3.69
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile
CID 33482416
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
2-(4,4-difluoropiperidin-1-yl)-6-nitrobenzonitrile
CID 171835903
2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 33277567
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
CID 63463351
1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810728
2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-fluorobenzonitrile
CID 9025341
2-fluoro-6-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 9025126
2-fluoro-6-piperazin-1-ylbenzonitrile;hydrochloride
CID 42935470
2-fluoro-6-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 47114120
4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide
CID 133307548

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile (CID 55680767) is 2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1N1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile?
The InChIKey is MLWOJEJLQAGTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O2/c18-12-4-5-16(17(10-12)23(24)25)22-8-6-21(7-9-22)15-3-1-2-14(19)13(15)11-20/h1-5,10H,6-9H2.
What are the key properties of 2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile?
2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile has a molecular weight of 405.23 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 55680767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).