N-(1-cyclopropylethyl)-3-(trifluoromethyl)aniline

• ChemBase ID: 234252
• Molecular Formular: C12H14F3N
• Molecular Mass: 229.2414696
• Monoisotopic Mass: 229.10783411
• SMILES: C(c1cc(NC(C2CC2)C)ccc1)(F)(F)F
• Canonical SMILES: CC(C1CC1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N/c1-8(9-5-6-9)16-11-4-2-3-10(7-11)12(13,14)15/h2-4,7-9,16H,5-6H2,1H3
• InChIKey: KBXWRPZHSHUJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyclopropylethyl)-3-(trifluoromethyl)aniline
• IUPAC Traditional name: N-(1-cyclopropylethyl)-3-(trifluoromethyl)aniline
• Synonyms: N-(1-cyclopropylethyl)-N-[3-(trifluoromethyl)phenyl]amine

Database IDs

• MDL Number: MFCD06660706
• PubChem SID: 164290162
• PubChem CID: 3286643

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4751909
• LogD (pH = 7.4): 3.5204165
• Log P: 3.5210247
• Molar Refractivity: 58.5863 cm^3
• Polarizability: 20.986217 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 4.335

Product Information

• Purity: 95%