N-cyclopropyl-3-fluoro-5-iodo-4-methylbenzamide

• ChemBase ID: 51800
• Molecular Formular: C11H11FINO
• Molecular Mass: 319.1140132
• Monoisotopic Mass: 318.9869402
• SMILES: C(=O)(c1cc(c(c(c1)I)C)F)NC1CC1
• Canonical SMILES: O=C(c1cc(F)c(c(c1)I)C)NC1CC1
• InChI: InChI=1S/C11H11FINO/c1-6-9(12)4-7(5-10(6)13)11(15)14-8-2-3-8/h4-5,8H,2-3H2,1H3,(H,14,15)
• InChIKey: DQRNFBLLBJOSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-fluoro-5-iodo-4-methylbenzamide
• IUPAC Traditional name: N-cyclopropyl-3-fluoro-5-iodo-4-methylbenzamide
• Synonyms: N-Cyclopropyl-3-fluoro-5-iodo-4-methylbenzamide

Database IDs

• CAS Number: 585544-31-6
• MDL Number: MFCD16710268
• PubChem SID: 162056563
• PubChem CID: 21914570

CALCULATED PROPERTIES

• Acid pKa: 14.447393
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0981944
• LogD (pH = 7.4): 3.0981944
• Log P: 3.0981946
• Molar Refractivity: 65.8644 cm^3
• Polarizability: 24.71096 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%