1-(3-fluorophenyl)-2-methylpropan-2-amine

• ChemBase ID: 292435
• Molecular Formular: C10H14FN
• Molecular Mass: 167.2232632
• Monoisotopic Mass: 167.11102767
• SMILES: CC(C)(N)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC(N)(C)C
• InChI: InChI=1S/C10H14FN/c1-10(2,12)7-8-4-3-5-9(11)6-8/h3-6H,7,12H2,1-2H3
• InChIKey: HOQBALSHMJWEFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-2-methylpropan-2-amine
• IUPAC Traditional name: 1-(3-fluorophenyl)-2-methylpropan-2-amine
• Synonyms: 1-(3-Fluorophenyl)-2-methylpropan-2-amine

Database IDs

• CAS Number: 1840-78-4
• PubChem SID: 180677966
• PubChem CID: 43317084

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.79652387
• LogD (pH = 7.4): -0.37863645
• Log P: 2.227529
• Molar Refractivity: 48.5598 cm^3
• Polarizability: 18.790163 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%