2-[(1S)-1-aminoethyl]-5-fluoro-N,N-dimethylaniline

• ChemBase ID: 239030
• Molecular Formular: C10H15FN2
• Molecular Mass: 182.2379032
• Monoisotopic Mass: 182.12192671
• SMILES: c1(c(ccc(c1)F)[C@@H](N)C)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)N(C)C)[C@@H](N)C
• InChI: InChI=1S/C10H15FN2/c1-7(12)9-5-4-8(11)6-10(9)13(2)3/h4-7H,12H2,1-3H3/t7-/m0/s1
• InChIKey: PJQLOHCOHORGIJ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S)-1-aminoethyl]-5-fluoro-N,N-dimethylaniline
• IUPAC Traditional name: 2-[(1S)-1-aminoethyl]-5-fluoro-N,N-dimethylaniline
• Synonyms: 2-[(1S)-1-aminoethyl]-5-fluoro-N,N-dimethylaniline

Database IDs

• MDL Number: MFCD22392045
• PubChem SID: 164294940
• PubChem CID: 71756313

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1878618
• LogD (pH = 7.4): -0.046433587
• Log P: 1.7663351
• Molar Refractivity: 53.5952 cm^3
• Polarizability: 20.004084 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%