2-(4-chloro-3-fluorophenyl)-1-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 247512
• Molecular Formular: C13H18ClFN2
• Molecular Mass: 256.7468232
• Monoisotopic Mass: 256.11425449
• SMILES: N1(C(c2cc(c(cc2)Cl)F)C(CC1)N)C(C)C
• Canonical SMILES: NC1CCN(C1c1ccc(c(c1)F)Cl)C(C)C
• InChI: InChI=1S/C13H18ClFN2/c1-8(2)17-6-5-12(16)13(17)9-3-4-10(14)11(15)7-9/h3-4,7-8,12-13H,5-6,16H2,1-2H3
• InChIKey: ICBHPSKIKLGCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-fluorophenyl)-1-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: 2-(4-chloro-3-fluorophenyl)-1-isopropylpyrrolidin-3-amine
• Synonyms: 2-(4-chloro-3-fluorophenyl)-1-(propan-2-yl)pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD19082496
• PubChem SID: 164303422
• PubChem CID: 64075495

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.597841
• LogD (pH = 7.4): 0.89381117
• Log P: 2.6457572
• Molar Refractivity: 68.9759 cm^3
• Polarizability: 27.085825 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.947

Product Information

• Purity: 95%