[2-(2-chloro-5-fluorophenoxy)ethyl](methyl)amine

• ChemBase ID: 15370
• Molecular Formular: C9H11ClFNO
• Molecular Mass: 203.6411432
• Monoisotopic Mass: 203.05131988
• SMILES: c1(cc(ccc1Cl)F)OCCNC
• Canonical SMILES: CNCCOc1cc(F)ccc1Cl
• InChI: InChI=1S/C9H11ClFNO/c1-12-4-5-13-9-6-7(11)2-3-8(9)10/h2-3,6,12H,4-5H2,1H3
• InChIKey: BPYCBSLWOMFBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-chloro-5-fluorophenoxy)ethyl](methyl)amine
• IUPAC Traditional name: [2-(2-chloro-5-fluorophenoxy)ethyl](methyl)amine
• Synonyms: N-[2-(2-Chloro-5-fluorophenoxy)ethyl]-N-methylamine

Database IDs

• MDL Number: MFCD06246220
• PubChem SID: 160978677
• PubChem CID: 26188584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9655547
• LogD (pH = 7.4): 0.17623486
• Log P: 2.1979177
• Molar Refractivity: 50.2668 cm^3
• Polarizability: 19.644184 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false