[(3-fluorophenyl)methyl](2-methylpropyl)amine

• ChemBase ID: 299302
• Molecular Formular: C11H16FN
• Molecular Mass: 181.2498432
• Monoisotopic Mass: 181.12667774
• SMILES: CC(C)CNCc1cccc(c1)F
• Canonical SMILES: CC(CNCc1cccc(c1)F)C
• InChI: InChI=1S/C11H16FN/c1-9(2)7-13-8-10-4-3-5-11(12)6-10/h3-6,9,13H,7-8H2,1-2H3
• InChIKey: HCNBCVDBTLLOSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-fluorophenyl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: [(3-fluorophenyl)methyl](2-methylpropyl)amine
• Synonyms: N-(3-Fluorobenzyl)isobutylamine; 3-Fluoro-N-isobutylbenzylamine

Database IDs

• CAS Number: 1019578-68-7
• MDL Number: MFCD11139645
• PubChem SID: 180684833
• PubChem CID: 28428044

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.28620398
• LogD (pH = 7.4): 0.58392954
• Log P: 2.9185998
• Molar Refractivity: 53.2666 cm^3
• Polarizability: 20.708258 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%