(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-amine

• ChemBase ID: 802322
• Molecular Formular: C10H13FN2
• Molecular Mass: 180.2220232
• Monoisotopic Mass: 180.10627665
• SMILES: N1C[C@H]([C@@H](C1)c1ccc(cc1)F)N
• Canonical SMILES: N[C@@H]1CNC[C@H]1c1ccc(cc1)F
• InChI: InChI=1S/C10H13FN2/c11-8-3-1-7(2-4-8)9-5-13-6-10(9)12/h1-4,9-10,13H,5-6,12H2/t9-,10+/m0/s1
• InChIKey: WVQMURCRHXPFND-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-amine
• Synonyms: (3S,4R)-4-(4-FLUOROPHENYL)PYRROLIDIN-3-AMINE

Database IDs

• CAS Number: 154206-03-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.003192
• LogD (pH = 7.4): -2.252753
• Log P: 0.714169
• Molar Refractivity: 49.9376 cm^3
• Polarizability: 19.586761 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%