2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-amine

• ChemBase ID: 35738
• Molecular Formular: C13H18F3N3
• Molecular Mass: 273.2973296
• Monoisotopic Mass: 273.14528225
• SMILES: C(c1cc(N2CCN(CC2)CCN)ccc1)(F)(F)F
• Canonical SMILES: NCCN1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3/c14-13(15,16)11-2-1-3-12(10-11)19-8-6-18(5-4-17)7-9-19/h1-3,10H,4-9,17H2
• InChIKey: YDJUKXZGPAOCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethanamine
• Synonyms: 2-{4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl}ethanamine; 2-(4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZIN-1-YL)ETHANAMINE

Database IDs

• CAS Number: 27144-85-0
• MDL Number: MFCD10686739
• PubChem SID: 160999045
• PubChem CID: 11208050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3592142
• LogD (pH = 7.4): 0.052582126
• Log P: 2.009274
• Molar Refractivity: 70.4602 cm^3
• Polarizability: 25.859081 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 271°C
• Hydrophobicity(logP): 2.211

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%