1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine

• ChemBase ID: 274735
• Molecular Formular: C11H13F3N2
• Molecular Mass: 230.2295296
• Monoisotopic Mass: 230.10308309
• SMILES: N1(c2ccc(C(F)(F)F)cc2)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N2/c12-11(13,14)8-1-3-10(4-2-8)16-6-5-9(15)7-16/h1-4,9H,5-7,15H2
• InChIKey: JESYTMXMXNUFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
• Synonyms: 1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine

Database IDs

• MDL Number: MFCD10001455
• PubChem SID: 164330645
• PubChem CID: 18541779

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.90143263
• LogD (pH = 7.4): -0.22445117
• Log P: 2.1103563
• Molar Refractivity: 56.9767 cm^3
• Polarizability: 20.696985 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.347

Product Information

• Purity: 95%