(2S)-1-fluoro-1,1-diphenylpropan-2-amine

• ChemBase ID: 137673
• Molecular Formular: C15H16FN
• Molecular Mass: 229.2926432
• Monoisotopic Mass: 229.12667774
• SMILES: C[C@@H](C(c1ccccc1)(c1ccccc1)F)N
• Canonical SMILES: C[C@@H](C(c1ccccc1)(c1ccccc1)F)N
• InChI: InChI=1S/C15H16FN/c1-12(17)15(16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,17H2,1H3/t12-/m0/s1
• InChIKey: FFNWFJOGQBZZQZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-fluoro-1,1-diphenylpropan-2-amine
• IUPAC Traditional name: (2S)-1-fluoro-1,1-diphenylpropan-2-amine
• Synonyms: (S)-1,1-Diphenyl-1-fluoro-2-aminopropane; (S)-1,1-二苯基-1-氟-2-氨基丙烷

Database IDs

• CAS Number: 290351-99-4
• MDL Number: MFCD03093554
• PubChem SID: 162231935; 24874700
• PubChem CID: 16213858

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.52731544
• LogD (pH = 7.4): 2.0776513
• Log P: 3.2858684
• Molar Refractivity: 67.9238 cm^3
• Polarizability: 26.657257 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50 °C(lit.)
• Optical Rotation: [α]20/D -25°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: F(C6H5)2CCH(NH2)CH3

DETAILS

Sigma Aldrich - 549533

Packaging
500 mg in glass bottle
Legal Information
A Product of Onyx Scientific, U.K.