1-(2-chloro-4-fluorophenoxymethyl)-1H-pyrazol-4-amine

• ChemBase ID: 57624
• Molecular Formular: C10H9ClFN3O
• Molecular Mass: 241.6493632
• Monoisotopic Mass: 241.04181782
• SMILES: n1(cc(cn1)N)COc1ccc(cc1Cl)F
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCn1ncc(c1)N
• InChI: InChI=1S/C10H9ClFN3O/c11-9-3-7(12)1-2-10(9)16-6-15-5-8(13)4-14-15/h1-5H,6,13H2
• InChIKey: AFWNJXLBKRTXMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorophenoxymethyl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(2-chloro-4-fluorophenoxymethyl)pyrazol-4-amine
• Synonyms: 1-((2-chloro-4-fluorophenoxy)methyl)-1H-pyrazol-4-amine; 1-[(2-Chloro-4-fluorophenoxy)methyl]-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD04967633
• PubChem SID: 162062387
• PubChem CID: 7017254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0730555
• LogD (pH = 7.4): 2.0730767
• Log P: 2.073077
• Molar Refractivity: 70.0447 cm^3
• Polarizability: 22.052195 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false