(1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-amine

• ChemBase ID: 808601
• Molecular Formular: C9H9F2N
• Molecular Mass: 169.1712664
• Monoisotopic Mass: 169.07030573
• SMILES: C1[C@@H](c2c(ccc(c2C1)F)F)N
• Canonical SMILES: Fc1ccc(c2c1CC[C@@H]2N)F
• InChI: InChI=1S/C9H9F2N/c10-6-2-3-7(11)9-5(6)1-4-8(9)12/h2-3,8H,1,4,12H2/t8-/m0/s1
• InChIKey: MREJFNFNYNZXOJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-amine
• IUPAC Traditional name: (1S)-4,7-difluoro-2,3-dihydro-1H-inden-1-amine
• Synonyms: (1S)-4,7-DIFLUORO-2,3-DIHYDRO-1H-INDEN-1-AMINE

Database IDs

• CAS Number: 945950-79-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0082357
• LogD (pH = 7.4): 0.2042104
• Log P: 1.9286424
• Molar Refractivity: 42.545 cm^3
• Polarizability: 15.940059 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%