2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 117728
• Molecular Formular: C13H18FN3O
• Molecular Mass: 251.2999232
• Monoisotopic Mass: 251.14339043
• SMILES: C(=O)(N1CCN(CC1)CCN)c1ccc(cc1)F
• Canonical SMILES: NCCN1CCN(CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C13H18FN3O/c14-12-3-1-11(2-4-12)13(18)17-9-7-16(6-5-15)8-10-17/h1-4H,5-10,15H2
• InChIKey: RXALBCGFROMJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanamine
• Synonyms: {2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethyl}amine

Database IDs

• MDL Number: MFCD10015964
• PubChem SID: 162102684
• PubChem CID: 28705760

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.5741444
• LogD (pH = 7.4): -1.4768176
• Log P: 0.46407595
• Molar Refractivity: 69.1461 cm^3
• Polarizability: 26.201002 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.164

Product Information

• Purity: 95+%