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

C₁₂H₁₇FN₂CAS 76141-89-4208.28 g/mol

Open in Covalent MOL file

Aryl halide Secondary amine Tertiary 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 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

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

Plerixafor110078-46-174 % similar 1,1′-[1,4-Phenylenebis(methylene)]bis[1,4,8,11-tetraazacyclotetradecane] hydrochloride (1:8)155148-31-568 % similar 1-Benzylpiperazine2759-28-659 % similar 1-(3-Fluorobenzyl)piperazine55513-19-458 % similar 1-(4-Fluorobenzyl)piperazine 2,2,2-trifluoroacetate435345-45-258 % similar 4-Benzylpiperazine hydrochloride110475-31-554 % similar Benzylpiperazine dihydrochloride5321-63-154 % similar 1-(4-Fluorophenyl)piperazine2252-63-349 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook