5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

• ChemBase ID: 41123
• Molecular Formular: C6H7F3N2
• Molecular Mass: 164.1283896
• Monoisotopic Mass: 164.05613289
• SMILES: C1(=NCCNC=C1)C(F)(F)F
• Canonical SMILES: FC(C1=NCCNC=C1)(F)F
• InChI: InChI=1S/C6H7F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,10H,3-4H2
• InChIKey: DQLAMAHCMYJIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
• IUPAC Traditional name: 5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
• Synonyms: 5-(Trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

Database IDs

• CAS Number: 177545-13-0
• MDL Number: MFCD02186431
• PubChem SID: 162045886
• PubChem CID: 2780698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9433648
• LogD (pH = 7.4): 1.2587488
• Log P: 1.2647011
• Molar Refractivity: 35.2473 cm^3
• Polarizability: 12.187606 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C; 126-128°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%