1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane

• ChemBase ID: 42835
• Molecular Formular: C10H13F3N4
• Molecular Mass: 246.2322296
• Monoisotopic Mass: 246.1092311
• SMILES: c1nc(nc(c1)C(F)(F)F)N1CCCNCC1
• Canonical SMILES: FC(c1ccnc(n1)N1CCNCCC1)(F)F
• InChI: InChI=1S/C10H13F3N4/c11-10(12,13)8-2-4-15-9(16-8)17-6-1-3-14-5-7-17/h2,4,14H,1,3,5-7H2
• InChIKey: XVAZHAVSZFQOOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• IUPAC Traditional name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane
• Synonyms: 1-[4-(Trifluoromethyl)pyrimidin-2-yl]homopiperazine; 1-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepane; 1-[4-(Trifluoromethyl)-2-pyrimidinyl]-1,4-diazepane

Database IDs

• CAS Number: 238403-48-0
• MDL Number: MFCD00728997
• PubChem SID: 162047598
• PubChem CID: 2782067

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5465254
• LogD (pH = 7.4): -0.4404681
• Log P: 1.6242955
• Molar Refractivity: 58.3194 cm^3
• Polarizability: 20.895689 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48 °C; 46-48°C; 48-50°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%