1-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine

• ChemBase ID: 245107
• Molecular Formular: C10H12ClFN2
• Molecular Mass: 214.6670832
• Monoisotopic Mass: 214.06730429
• SMILES: N1(c2cc(c(cc2)Cl)F)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C10H12ClFN2/c11-9-2-1-8(5-10(9)12)14-4-3-7(13)6-14/h1-2,5,7H,3-4,6,13H2
• InChIKey: OBGZFVWPRYVPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine
• Synonyms: 1-(4-chloro-3-fluorophenyl)pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD14673403
• PubChem SID: 164301017
• PubChem CID: 61470355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0324898
• LogD (pH = 7.4): -0.35555202
• Log P: 1.9792544
• Molar Refractivity: 56.0242 cm^3
• Polarizability: 21.201117 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.252

Product Information

• Purity: 95%