4-(3,3,3-trifluoropropyl)aniline

• ChemBase ID: 236289
• Molecular Formular: C9H10F3N
• Molecular Mass: 189.1776096
• Monoisotopic Mass: 189.07653399
• SMILES: C(F)(F)(F)CCc1ccc(N)cc1
• Canonical SMILES: FC(CCc1ccc(cc1)N)(F)F
• InChI: InChI=1S/C9H10F3N/c10-9(11,12)6-5-7-1-3-8(13)4-2-7/h1-4H,5-6,13H2
• InChIKey: VJUGSERGPJFCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,3,3-trifluoropropyl)aniline
• IUPAC Traditional name: 4-(3,3,3-trifluoropropyl)aniline
• Synonyms: 4-(3,3,3-trifluoropropyl)aniline

Database IDs

• MDL Number: MFCD20703182
• PubChem SID: 164292199
• PubChem CID: 66570509

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7123847
• LogD (pH = 7.4): 2.7367208
• Log P: 2.73704
• Molar Refractivity: 45.7849 cm^3
• Polarizability: 16.19562 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.836

Product Information

• Purity: 95%