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

• ChemBase ID: 247757
• Molecular Formular: C10H12ClFN2
• Molecular Mass: 214.6670832
• Monoisotopic Mass: 214.06730429
• SMILES: N1(c2cc(c(cc2)F)Cl)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H12ClFN2/c11-9-5-8(1-2-10(9)12)14-4-3-7(13)6-14/h1-2,5,7H,3-4,6,13H2
• InChIKey: NBOULRXVDQMSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11894470
• PubChem SID: 164303667
• PubChem CID: 60861294

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.03249
• LogD (pH = 7.4): -0.35555217
• Log P: 1.9792544
• Molar Refractivity: 56.0242 cm^3
• Polarizability: 21.21231 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%