3-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}propan-1-amine

• ChemBase ID: 95242
• Molecular Formular: C14H21ClFN3
• Molecular Mass: 285.7880432
• Monoisotopic Mass: 285.14080359
• SMILES: N1(Cc2c(cccc2F)Cl)CCN(CC1)CCCN
• Canonical SMILES: NCCCN1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C14H21ClFN3/c15-13-3-1-4-14(16)12(13)11-19-9-7-18(8-10-19)6-2-5-17/h1,3-4H,2,5-11,17H2
• InChIKey: CEOASWXTZYXWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}propan-1-amine
• IUPAC Traditional name: 3-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}propan-1-amine
• Synonyms: 3-[4-(2-Chloro-6-fluorobenzyl)piperazino]propylamine

Database IDs

• CAS Number: 306934-74-7
• MDL Number: MFCD02677685
• PubChem SID: 162081892
• PubChem CID: 2779445

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7781744
• LogD (pH = 7.4): -0.9615006
• Log P: 1.7714847
• Molar Refractivity: 78.4872 cm^3
• Polarizability: 30.434359 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant