[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine

• ChemBase ID: 264588
• Molecular Formular: C11H14F2N2
• Molecular Mass: 212.2390664
• Monoisotopic Mass: 212.1125049
• SMILES: N1(c2cc(c(cc2)F)F)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H14F2N2/c12-10-2-1-9(5-11(10)13)15-4-3-8(6-14)7-15/h1-2,5,8H,3-4,6-7,14H2
• InChIKey: DLKSTTMQPSJCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(3,4-difluorophenyl)pyrrolidin-3-yl]methanamine

Database IDs

• MDL Number: MFCD09927782
• PubChem SID: 164320498
• PubChem CID: 24275332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3764989
• LogD (pH = 7.4): -0.699804
• Log P: 1.6354601
• Molar Refractivity: 56.4194 cm^3
• Polarizability: 20.828793 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.5

Product Information

• Purity: 95%