[(3-fluorophenyl)methyl](propan-2-yl)amine

• ChemBase ID: 255519
• Molecular Formular: C10H14FN
• Molecular Mass: 167.2232632
• Monoisotopic Mass: 167.11102767
• SMILES: N(Cc1cc(F)ccc1)C(C)C
• Canonical SMILES: CC(NCc1cccc(c1)F)C
• InChI: InChI=1S/C10H14FN/c1-8(2)12-7-9-4-3-5-10(11)6-9/h3-6,8,12H,7H2,1-2H3
• InChIKey: LULJUYVORLDSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-fluorophenyl)methyl](propan-2-yl)amine
• IUPAC Traditional name: [(3-fluorophenyl)methyl](isopropyl)amine
• Synonyms: N-(3-Fluorobenzyl)isopropylamine; 3-Fluoro-N-isopropylbenzylamine; [(3-fluorophenyl)methyl](propan-2-yl)amine

Database IDs

• CAS Number: 90389-87-0
• MDL Number: MFCD08060644
• PubChem SID: 164311429
• PubChem CID: 457579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7343488
• LogD (pH = 7.4): 0.3090854
• Log P: 2.4476795
• Molar Refractivity: 48.6898 cm^3
• Polarizability: 18.864988 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.491

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3259
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

Product Information

• Purity: 95%; 97%