4-(aminomethyl)-N,N-diethyl-2-fluoroaniline

• ChemBase ID: 272512
• Molecular Formular: C11H17FN2
• Molecular Mass: 196.2644832
• Monoisotopic Mass: 196.13757677
• SMILES: c1(c(cc(cc1)CN)F)N(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1F)CN)CC
• InChI: InChI=1S/C11H17FN2/c1-3-14(4-2)11-6-5-9(8-13)7-10(11)12/h5-7H,3-4,8,13H2,1-2H3
• InChIKey: DJZWDGCOUKUDBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N,N-diethyl-2-fluoroaniline
• IUPAC Traditional name: 4-(aminomethyl)-N,N-diethyl-2-fluoroaniline
• Synonyms: 4-(aminomethyl)-N,N-diethyl-2-fluoroaniline

Database IDs

• MDL Number: MFCD11191619
• PubChem SID: 164328422
• PubChem CID: 28964926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9197476
• LogD (pH = 7.4): 0.05608162
• Log P: 2.063376
• Molar Refractivity: 58.6736 cm^3
• Polarizability: 21.846014 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%