(2S)-1-fluoro-3-methyl-1,1-diphenylbutan-2-amine

• ChemBase ID: 138648
• Molecular Formular: C17H20FN
• Molecular Mass: 257.3458032
• Monoisotopic Mass: 257.15797787
• SMILES: CC(C)[C@@H](C(c1ccccc1)(c1ccccc1)F)N
• Canonical SMILES: N[C@H](C(c1ccccc1)(c1ccccc1)F)C(C)C
• InChI: InChI=1S/C17H20FN/c1-13(2)16(19)17(18,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16H,19H2,1-2H3/t16-/m0/s1
• InChIKey: MJIXRSWLVFUMCB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-fluoro-3-methyl-1,1-diphenylbutan-2-amine
• IUPAC Traditional name: (2S)-1-fluoro-3-methyl-1,1-diphenylbutan-2-amine
• Synonyms: (S)-(-)-2-Amino-1-fluoro-3-methyl-1,1-diphenylbutane; (S)-(-)-2-氨基-1-氟-3-甲基-1,1-二苯基丁烷

Database IDs

• CAS Number: 290352-01-1
• MDL Number: MFCD03093559
• PubChem SID: 24879194; 162232899
• PubChem CID: 16217106

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.351934
• LogD (pH = 7.4): 2.8278968
• Log P: 4.1733637
• Molar Refractivity: 76.9194 cm^3
• Polarizability: 30.348925 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57 °C(lit.)
• Optical Rotation: [α]20/D -45°, 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: (CH3)2CHCH(NH2)C(C6H5)2F

DETAILS

Sigma Aldrich - 551074

Legal Information
A Product of Onyx Scientific, U.K.