1-(2,6-difluorophenyl)pyrrolidin-3-amine

• ChemBase ID: 236914
• Molecular Formular: C10H12F2N2
• Molecular Mass: 198.2124864
• Monoisotopic Mass: 198.09685483
• SMILES: N1(c2c(F)cccc2F)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1c(F)cccc1F
• InChI: InChI=1S/C10H12F2N2/c11-8-2-1-3-9(12)10(8)14-5-4-7(13)6-14/h1-3,7H,4-6,13H2
• InChIKey: RTKNZDWPFZWBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorophenyl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-(2,6-difluorophenyl)pyrrolidin-3-amine
• Synonyms: 1-(2,6-difluorophenyl)pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD11641048
• PubChem SID: 164292824
• PubChem CID: 43315562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4938272
• LogD (pH = 7.4): -0.8168175
• Log P: 1.5179116
• Molar Refractivity: 51.4358 cm^3
• Polarizability: 19.006985 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%