N-(3,3,3-trifluoropropyl)aniline

• ChemBase ID: 235942
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: C(CCNc1ccccc1)(F)(F)F
• Canonical SMILES: FC(CCNc1ccccc1)(F)F
• InChI: InChI=1S/C9H10F3N/c10-9(11,12)6-7-13-8-4-2-1-3-5-8/h1-5,13H,6-7H2
• InChIKey: NKLPAFRXRSJJAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,3,3-trifluoropropyl)aniline
• IUPAC Traditional name: N-(3,3,3-trifluoropropyl)aniline
• Synonyms: N-(3,3,3-trifluoropropyl)aniline

Database IDs

• MDL Number: MFCD12771211
• PubChem SID: 164291852
• PubChem CID: 60679594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4937663
• LogD (pH = 7.4): 2.5367482
• Log P: 2.5373247
• Molar Refractivity: 46.1537 cm^3
• Polarizability: 16.266191 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.413

Product Information

• Purity: 95%