(2S)-1-fluoro-4-methyl-1,1-diphenylpentan-2-amine

• ChemBase ID: 151280
• Molecular Formular: C18H22FN
• Molecular Mass: 271.3723832
• Monoisotopic Mass: 271.17362793
• SMILES: CC(C)C[C@@H](C(c1ccccc1)(c1ccccc1)F)N
• Canonical SMILES: N[C@H](C(c1ccccc1)(c1ccccc1)F)CC(C)C
• InChI: InChI=1S/C18H22FN/c1-14(2)13-17(20)18(19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17H,13,20H2,1-2H3/t17-/m0/s1
• InChIKey: PDTGGQHFGXMDGP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-fluoro-4-methyl-1,1-diphenylpentan-2-amine
• IUPAC Traditional name: (2S)-1-fluoro-4-methyl-1,1-diphenylpentan-2-amine
• Synonyms: (S)-(-)-2-Amino-1-fluoro-4-methyl-1,1-diphenylpentane; (S)-(-)-2-氨基-1-氟-4-甲基-1,1-联苯基戊烷

Database IDs

• CAS Number: 274674-22-5
• MDL Number: MFCD03093535
• PubChem SID: 24879422; 162245436
• PubChem CID: 10199344

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7560006
• LogD (pH = 7.4): 3.2796085
• Log P: 4.5399785
• Molar Refractivity: 81.5974 cm^3
• Polarizability: 32.19496 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-89 °C(lit.)
• Optical Rotation: [α]20/D -50°, 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: 98%
• Optical Purity: ee: 99% (HPLC)
• Linear Formula: (CH3)2CHCH2CH(NH2)C(F)(C6H5)2

DETAILS

Sigma Aldrich - 554642

Packaging
500 mg in glass bottle