N-(4-fluoro-3-nitrophenyl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 44286
• Molecular Formular: C12H14FN3O3
• Molecular Mass: 267.2562632
• Monoisotopic Mass: 267.10191954
• SMILES: c1c(c(cc(c1)NC(=O)CN1CCCC1)[N+](=O)[O-])F
• Canonical SMILES: O=C(Nc1ccc(c(c1)[N+](=O)[O-])F)CN1CCCC1
• InChI: InChI=1S/C12H14FN3O3/c13-10-4-3-9(7-11(10)16(18)19)14-12(17)8-15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,14,17)
• InChIKey: KKZPSZXXEMMZPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-3-nitrophenyl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-(4-fluoro-3-nitrophenyl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-(4-Fluoro-3-nitrophenyl)-2-(1-pyrrolidinyl)-acetamide; N-(4-Fluoro-3-nitrophenyl)-2-(pyrrolidin-1-yl)acetamide; N-(4-fluoro-3-nitrophenyl)-2-(1-pyrrolidinyl)acetamide

Database IDs

• MDL Number: MFCD09027123
• PubChem SID: 162049049
• PubChem CID: 24213880

CALCULATED PROPERTIES

• Acid pKa: 13.117356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.066880256
• LogD (pH = 7.4): 1.4409866
• Log P: 1.5909382
• Molar Refractivity: 69.4321 cm^3
• Polarizability: 25.017275 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 106 °C; 105-106°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%