1-[(4-Fluorophenyl)methyl]hexahydro-1H-1,4-diazepine

C12H17FN2CAS 76141-89-4208.28 g/mol

Open in Covalent MOL file
FNNH
Aryl halideSecondary amineTertiary amine

Properties

Molecular formula
C12H17FN2
Molar mass
208.28 g/mol
Exact mass
208.1376 Da
Melting point
51–53 °C
logP
1.62Crippen estimate
Polar surface area
15.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Danger
Corrosive (GHS05)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number
76141-89-4
SMILES
Fc1ccc(CN2CCCNCC2)cc1
InChIKey
KZCHYFUMQQWGJK-UHFFFAOYSA-N
InChI
InChI=1S/C12H17FN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2

Weigh it out

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

Names and synonyms

4 names
  • 1H-1,4-Diazepine, 1-[(4-fluorophenyl)methyl]hexahydro-
  • 1-(4-Fluorobenzyl)-1,4-diazepane
  • 1-[(4-Fluorophenyl)methyl]-1,4-diazepane
  • 1-(4-Fluorobenzyl)homopiperazine

Work with 1-[(4-Fluorophenyl)methyl]hexahydro-1H-1,4-diazepine

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-(4-Fluorobenzyl)piperazine70931-28-186 % similar Plerixafor110078-46-174 % similar 1-Benzyl-1,4-diazepane4410-12-269 % similar 1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] hydrochloride (1:8)155148-31-568 % similar 1-Benzylpiperazine2759-17-359 % similar 1-Benzylpiperazine2759-28-659 % similar 1-(3-Fluorobenzyl)piperazine55513-19-458 % similar 1-(4-Fluoro-benzyl)-piperazine trifluoroacetate435345-45-258 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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