[(2-chloro-6-fluorophenyl)methyl](ethyl)amine

• ChemBase ID: 100318
• Molecular Formular: C9H11ClFN
• Molecular Mass: 187.6417432
• Monoisotopic Mass: 187.05640526
• SMILES: N(Cc1c(cccc1F)Cl)CC
• Canonical SMILES: CCNCc1c(F)cccc1Cl
• InChI: InChI=1S/C9H11ClFN/c1-2-12-6-7-8(10)4-3-5-9(7)11/h3-5,12H,2,6H2,1H3
• InChIKey: UYMQEQZDCJUWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-6-fluorophenyl)methyl](ethyl)amine
• IUPAC Traditional name: [(2-chloro-6-fluorophenyl)methyl](ethyl)amine
• Synonyms: N-(2-Chloro-6-fluorobenzyl)ethylamine; 2-Chloro-N-ethyl-6-fluorobenzylamine

Database IDs

• CAS Number: 62924-59-8
• PubChem SID: 162086874
• PubChem CID: 3034945

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.038990438
• LogD (pH = 7.4): 1.6766208
• Log P: 2.6351492
• Molar Refractivity: 49.0758 cm^3
• Polarizability: 18.915535 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant