3-Fluoro-4-piperazin-1-yl-benzonitrile

HCID 596113CAS 182181-38-0

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1ccc(N2CCNCC2)c(F)c1
InChIKey: VMOBEAUQUPPPON-UHFFFAOYSA-N
Molecular formula: C11H12FN3
Average molar mass: 205.23 g/mol
Monoisotopic mass: 205.1015256

Names & identifiers

Preferred name: 3-Fluoro-4-piperazin-1-yl-benzonitrile
IUPAC: 3-fluoro-4-piperazin-1-ylbenzonitrile
English name: 3-Fluoro-4-piperazinylbenzenecarbonitrile
Molecular formula: C11H12FN3
Molecular weight: 205.23

Names & synonyms

182181-38-03-Fluoro-4-piperazin-1-yl-benzonitrileDTXSID30344348RefChem:279454DTXCID90295423VMOBEAUQUPPPON-UHFFFAOYSA-N3-fluoro-4-(piperazin-1-yl)benzonitrile3-Fluoro-4-piperazinobenzonitrile3-fluoro-4-piperazin-1-ylbenzonitrile3-Fluoro-4-piperazinylbenzenecarbonitrileBenzonitrile, 3-fluoro-4-(1-piperazinyl)-MFCD03043990

Show more names

3-Fluoro-4-piperazinylbenzonitrile1-(4-Cyano-2-fluorophenyl)piperazine

MLS0000683383-Fluoro-4-(1-piperazinyl)benzonitrileOprea1_459199SCHEMBL232086MFCD0304orb3022646CHEMBL1482033SCHEMBL29380294

Database identifiers

CAS: 182181-38-0
PubChem CID: 596113
DTXSID: DTXSID30344348
ChEMBL: CHEMBL1482033
EC Number: 695-573-2

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 39.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 254

Physicochemical properties

Boiling point: 372.2 · 372.2±42.0 °C(Predicted)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 8 · 8+-.0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKey: VMOBEAUQUPPPON-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N2CCNCC2)C(F)=C1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 280 · P280-P305+P351+P338-P310
HS Code: 2933599590 · 2933599590