2-[3-chloro-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethan-1-amine

• ChemBase ID: 281676
• Molecular Formular: C11H13ClF3NO2
• Molecular Mass: 283.6746296
• Monoisotopic Mass: 283.058691
• SMILES: c1(c(cc(cc1OC)CCN)Cl)OCC(F)(F)F
• Canonical SMILES: NCCc1cc(Cl)c(c(c1)OC)OCC(F)(F)F
• InChI: InChI=1S/C11H13ClF3NO2/c1-17-9-5-7(2-3-16)4-8(12)10(9)18-6-11(13,14)15/h4-5H,2-3,6,16H2,1H3
• InChIKey: QCUJNFBAEKZSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[3-chloro-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethanamine
• Synonyms: 2-[3-chloro-5-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethan-1-amine

Database IDs

• MDL Number: MFCD12828977
• PubChem SID: 180667207
• PubChem CID: 47003434

CALCULATED PROPERTIES

• Acid pKa: 19.85495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37726933
• LogD (pH = 7.4): 0.3439254
• Log P: 2.6314738
• Molar Refractivity: 62.4677 cm^3
• Polarizability: 23.672773 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.438

Product Information

• Purity: 95%