3,3-difluoro-2,3-dihydro-1H-inden-1-amine

• ChemBase ID: 248567
• Molecular Formular: C9H9F2N
• Molecular Mass: 169.1712664
• Monoisotopic Mass: 169.07030573
• SMILES: C1(CC(c2c1cccc2)N)(F)F
• Canonical SMILES: NC1CC(c2c1cccc2)(F)F
• InChI: InChI=1S/C9H9F2N/c10-9(11)5-8(12)6-3-1-2-4-7(6)9/h1-4,8H,5,12H2
• InChIKey: NLPCBZZHVKKYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoro-2,3-dihydro-1H-inden-1-amine
• IUPAC Traditional name: 3,3-difluoro-1,2-dihydroinden-1-amine
• Synonyms: 3,3-difluoro-2,3-dihydro-1H-inden-1-amine

Database IDs

• CAS Number: 1196156-50-9
• MDL Number: MFCD13189571
• PubChem SID: 164304477
• PubChem CID: 71758523

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.095352
• LogD (pH = 7.4): -0.07337048
• Log P: 1.8809545
• Molar Refractivity: 41.876 cm^3
• Polarizability: 16.062578 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.444

Product Information

• Purity: 98%; null%