chempirical

1-((2-Chloro-6-fluorophenyl)methyl)piperazine

C11H14ClFN2CAS 215655-20-2228.70 g/mol

Open in Covalent MOL file
NHNClF
Aryl halideSecondary amineTertiary amine

Properties

Molecular formula
C11H14ClFN2
Molar mass
228.70 g/mol
Exact mass
228.0830 Da
logP
1.88Crippen estimate
Polar surface area
15.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
215655-20-2
SMILES
C1CN(CCN1)CC2=C(C=CC=C2Cl)F
InChIKey
PBJVZHBDDDMHIT-UHFFFAOYSA-N
InChI
InChI=1S/C11H14ClFN2/c12-10-2-1-3-11(13)9(10)8-15-6-4-14-5-7-15/h1-3,14H,4-8H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 1-(2-Chloro-6-fluorobenzyl)piperazine

Work with 1-((2-Chloro-6-fluorophenyl)methyl)piperazine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(2,6-Dichlorobenzyl)piperazine102292-50-275 % similar N,N-Bis(2-chloro-6-fluorobenzyl)hydroxylamine175136-75-157 % similar 1-((2-Chlorophenyl)methyl)piperazine17532-19-357 % similar 1-(2-Fluorobenzyl)piperazine89292-78-457 % similar 2-Chloro-6-fluorobenzyl chloride55117-15-254 % similar 1-(3-Fluorobenzyl)piperazine55513-19-451 % similar 1-(2,4-Dichlorobenzyl)piperazine51619-56-849 % similar 2-Chloro-6-fluorobenzenemethanamine15205-15-949 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook