5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline

• ChemBase ID: 6783
• Molecular Formular: C17H16F6N2
• Molecular Mass: 362.3127592
• Monoisotopic Mass: 362.12176784
• SMILES: C(c1cc(c(cc1)C)N)(c1cc(c(cc1)C)N)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1N)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)N)C
• InChI: InChI=1S/C17H16F6N2/c1-9-3-5-11(7-13(9)24)15(16(18,19)20,17(21,22)23)12-6-4-10(2)14(25)8-12/h3-8H,24-25H2,1-2H3
• InChIKey: HJSYPLCSZPEDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline
• IUPAC Traditional name: 5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylaniline
• Synonyms: 5,5′-(Hexafluoroisopropylidene)di-o-toluidine; 2,2-Bis(3-amino-4-methylphenyl)-hexafluoropropane; 5,5'-(Hexafluoroisopropylidene)di-o-toluidine; 2,2-Bis(3-amino-4-methylphenyl)hexafluoropropane 99%; 5,5′-(六氟异丙醇异亚丙基)二-o-甲基苯胺

Database IDs

• CAS Number: 116325-74-7
• MDL Number: MFCD00039148
• PubChem SID: 160970090; 24864108
• PubChem CID: 632384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.746903
• LogD (pH = 7.4): 4.7499127
• Log P: 4.749951
• Molar Refractivity: 96.6615 cm^3
• Polarizability: 29.810762 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-106°C; 112-115 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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%
• Linear Formula: (CF3)2C[C6H3(CH3)NH2]2

DETAILS

Sigma Aldrich - 386650

Packaging
1, 10 g in glass bottle