1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-amine

• ChemBase ID: 275893
• Molecular Formular: C11H14F2N2O
• Molecular Mass: 228.2384664
• Monoisotopic Mass: 228.10741952
• SMILES: N1(c2c(OC(F)F)cccc2)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1ccccc1OC(F)F
• InChI: InChI=1S/C11H14F2N2O/c12-11(13)16-10-4-2-1-3-9(10)15-6-5-8(14)7-15/h1-4,8,11H,5-7,14H2
• InChIKey: YOGNIRLYJFDRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-amine
• IUPAC Traditional name: 1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-amine
• Synonyms: 1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD11641059
• PubChem SID: 164331803
• PubChem CID: 43315583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0101504
• LogD (pH = 7.4): -0.33317626
• Log P: 2.0015948
• Molar Refractivity: 57.4751 cm^3
• Polarizability: 21.623821 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%