3,5-difluoro-4-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 11744
• Molecular Formular: C6H3F5N2
• Molecular Mass: 198.093436
• Monoisotopic Mass: 198.02163921
• SMILES: c1(cnc(c(c1C(F)(F)F)F)N)F
• Canonical SMILES: Fc1cnc(c(c1C(F)(F)F)F)N
• InChI: InChI=1S/C6H3F5N2/c7-2-1-13-5(12)4(8)3(2)6(9,10)11/h1H,(H2,12,13)
• InChIKey: WCQXOZYOPSARGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3,5-difluoro-4-(trifluoromethyl)pyridin-2-amine
• Synonyms: 2-Amino-3,5-difluoro-4-(trifluoromethyl)pyridine; 2-Amino-3,5-difluoro-4-(trifluoromethyl)pyridine; 3,5-Difluoro-4-(trifluoromethyl)pyridin-2-amine; 2-氨基-3,5-二氟-4-(三氟甲基)吡啶

Database IDs

• CAS Number: 883498-68-8
• MDL Number: MFCD03840199
• PubChem SID: 160975051
• PubChem CID: 3483849

CALCULATED PROPERTIES

• Acid pKa: 18.397932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6843289
• LogD (pH = 7.4): 1.6843569
• Log P: 1.6843573
• Molar Refractivity: 35.3215 cm^3
• Polarizability: 11.8650255 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-86°C/27mm
• Density: 1.524; 1.524 g/mL at 25 °C
• Refractive Index: 1.4630; n20/D 1.463

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H3F5N2

DETAILS

Sigma Aldrich - 701033

Packaging
250 mg in glass bottle