N-(2,2-dimethylpropyl)-4-fluoroaniline

• ChemBase ID: 242742
• Molecular Formular: C11H16FN
• Molecular Mass: 181.2498432
• Monoisotopic Mass: 181.12667774
• SMILES: N(c1ccc(F)cc1)CC(C)(C)C
• Canonical SMILES: CC(CNc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C11H16FN/c1-11(2,3)8-13-10-6-4-9(12)5-7-10/h4-7,13H,8H2,1-3H3
• InChIKey: PHQHKZCAHIBLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14625054
• PubChem SID: 164298652
• PubChem CID: 20785885

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0156758
• LogD (pH = 7.4): 3.2079306
• Log P: 3.21103
• Molar Refractivity: 54.6105 cm^3
• Polarizability: 20.323366 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.942

Product Information

• Purity: 95%