4-(dimethylamino)-2-fluorobenzene-1-carboximidamide

• ChemBase ID: 241878
• Molecular Formular: C9H12FN3
• Molecular Mass: 181.2100832
• Monoisotopic Mass: 181.10152562
• SMILES: c1(c(cc(N(C)C)cc1)F)C(=N)N
• Canonical SMILES: CN(c1ccc(c(c1)F)C(=N)N)C
• InChI: InChI=1S/C9H12FN3/c1-13(2)6-3-4-7(9(11)12)8(10)5-6/h3-5H,1-2H3,(H3,11,12)
• InChIKey: WJQMUGXEJSQIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-2-fluorobenzene-1-carboximidamide
• IUPAC Traditional name: 4-(dimethylamino)-2-fluorobenzenecarboximidamide
• Synonyms: 4-(dimethylamino)-2-fluorobenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD22565947
• PubChem SID: 164297788
• PubChem CID: 71695281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2699233
• LogD (pH = 7.4): -1.1918604
• Log P: 1.1444601
• Molar Refractivity: 62.3755 cm^3
• Polarizability: 18.513184 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.191

Product Information

• Purity: 95%