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

• ChemBase ID: 31661
• Molecular Formular: C10H14FN
• Molecular Mass: 167.2232632
• Monoisotopic Mass: 167.11102767
• SMILES: c1(C(CN)(C)C)cc(F)ccc1
• Canonical SMILES: NCC(c1cccc(c1)F)(C)C
• InChI: InChI=1S/C10H14FN/c1-10(2,7-12)8-4-3-5-9(11)6-8/h3-6H,7,12H2,1-2H3
• InChIKey: UOESZEQYGLLTRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-2-methylpropan-1-amine
• IUPAC Traditional name: 2-(3-fluorophenyl)-2-methylpropan-1-amine
• Synonyms: 2-(3-fluorophenyl)-2-methylpropan-1-amine; 2-(3-Fluoro-phenyl)-2-methyl-propylamine

Database IDs

• MDL Number: MFCD11052145
• PubChem SID: 160994968
• PubChem CID: 19960485

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7106906
• LogD (pH = 7.4): 0.25813332
• Log P: 2.273351
• Molar Refractivity: 48.3725 cm^3
• Polarizability: 18.78883 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.374

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%