2-(pyrrolidin-1-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 47656
• Molecular Formular: C11H13F3N2
• Molecular Mass: 230.2295296
• Monoisotopic Mass: 230.10308309
• SMILES: C(c1cc(c(N2CCCC2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1N1CCCC1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2/c12-11(13,14)8-3-4-10(9(15)7-8)16-5-1-2-6-16/h3-4,7H,1-2,5-6,15H2
• InChIKey: HPDFKXPVMXSXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-(1-Pyrrolidinyl)-5-(trifluoromethyl)aniline; 2-(pyrrolidin-1-yl)-5-(trifluoromethyl)aniline; N-[2-Amino-4-(trifluoromethyl)phenyl]pyrrolidine 97%

Database IDs

• CAS Number: 133184-80-2
• MDL Number: MFCD00042162
• PubChem SID: 162052419
• PubChem CID: 518751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5155447
• LogD (pH = 7.4): 2.5357459
• Log P: 2.5360096
• Molar Refractivity: 58.7017 cm^3
• Polarizability: 20.345852 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-35°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false