1-(3-fluorophenyl)-2,2-dimethylpropan-1-amine

• ChemBase ID: 235146
• Molecular Formular: C11H16FN
• Molecular Mass: 181.2498432
• Monoisotopic Mass: 181.12667774
• SMILES: c1(C(C(C)(C)C)N)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(C(C)(C)C)N
• InChI: InChI=1S/C11H16FN/c1-11(2,3)10(13)8-5-4-6-9(12)7-8/h4-7,10H,13H2,1-3H3
• InChIKey: ONHZOAAJDYSRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-2,2-dimethylpropan-1-amine
• IUPAC Traditional name: 1-(3-fluorophenyl)-2,2-dimethylpropan-1-amine
• Synonyms: 1-(3-fluorophenyl)-2,2-dimethylpropan-1-amine

Database IDs

• MDL Number: MFCD12154114
• PubChem SID: 164291056
• PubChem CID: 59254665

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.051051587
• LogD (pH = 7.4): 0.9802039
• Log P: 2.9237874
• Molar Refractivity: 52.5603 cm^3
• Polarizability: 20.707726 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.873

Product Information

• Purity: 95%