2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile

C17H15FN4O2 — CID 33482416

IUPAC2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H15FN4O2/c18-16-2-1-3-17(15(16)12-19)21-10-8-20(9-11-21)13-4-6-14(7-5-13)22(23)24/h1-7H,8-11H2
InChIKeyPEVCFRLERYRAHU-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.93
Rot. Bonds3

About 2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile

2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile (PubChem CID 33482416) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile
PubChem CID33482416
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H15FN4O2/c18-16-2-1-3-17(15(16)12-19)21-10-8-20(9-11-21)13-4-6-14(7-5-13)22(23)24/h1-7H,8-11H2
InChIKeyPEVCFRLERYRAHU-UHFFFAOYSA-N
XLogP2.93
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
2-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 55680767
2-[4-[4-cyano-3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 56583913
2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 33277567
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
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
2-(8-azaspiro[4.5]decan-8-yl)-6-fluorobenzonitrile
CID 78997474
5-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]pyrazine-2-carboxylic acid
CID 122047657
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile (CID 33482416) is 2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile is N#Cc1c(F)cccc1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile?
The InChIKey is PEVCFRLERYRAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c18-16-2-1-3-17(15(16)12-19)21-10-8-20(9-11-21)13-4-6-14(7-5-13)22(23)24/h1-7H,8-11H2.
What are the key properties of 2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile has a molecular weight of 326.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(4-nitrophenyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 33482416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).