methyl[(1S,2S)-2-(methylamino)-1,2-bis[3-(trifluoromethyl)phenyl]ethyl]amine

• ChemBase ID: 138481
• Molecular Formular: C18H18F6N2
• Molecular Mass: 376.3393392
• Monoisotopic Mass: 376.13741791
• SMILES: CN[C@@H](c1cccc(c1)C(F)(F)F)[C@H](c1cccc(c1)C(F)(F)F)NC
• Canonical SMILES: CN[C@H]([C@H](c1cccc(c1)C(F)(F)F)NC)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F6N2/c1-25-15(11-5-3-7-13(9-11)17(19,20)21)16(26-2)12-6-4-8-14(10-12)18(22,23)24/h3-10,15-16,25-26H,1-2H3/t15-,16-/m0/s1
• InChIKey: SBGOGHODWUZHIY-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1S,2S)-2-(methylamino)-1,2-bis[3-(trifluoromethyl)phenyl]ethyl]amine
• IUPAC Traditional name: methyl[(1S,2S)-2-(methylamino)-1,2-bis[3-(trifluoromethyl)phenyl]ethyl]amine
• Synonyms: (1S,2S)-(-)-N,N′-Dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]-1,2-ethanediamine; (1S,2S)-(-)-N,N′-Dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethylenediamine; (1S,2S)-(-)-N,N′-Dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]-1,2-ethanediamine; (1S,2S)-(-)-N,N′-二甲基-1,2-双[3-(三氟甲基)苯基]-1,2-乙二胺; (1S,2S)-(-)-N,N′-二甲基-1,2-双[3-(三氟甲基)苯基]乙二胺; (1S,2S)-(-)-N,N′-二甲基-1,2-双[3-(三氟甲基)苯基]-1,2-乙二胺

Database IDs

• CAS Number: 205873-26-3
• MDL Number: MFCD00075561
• PubChem SID: 162232736
• PubChem CID: 7018190

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9305826
• LogD (pH = 7.4): 3.056308
• Log P: 4.7668953
• Molar Refractivity: 87.9308 cm^3
• Polarizability: 32.49519 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.); 114-118 °C(lit.)
• Optical Rotation: [α]20/D -15°, c = 0.5 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2; 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C18H18F6N2

DETAILS

Sigma Aldrich - 707538

Packaging
100 mg in glass bottle