[(pyrrolidin-3-yl)methyl](2,2,2-trifluoroethyl)amine

• ChemBase ID: 802339
• Molecular Formular: C7H13F3N2
• Molecular Mass: 182.1867296
• Monoisotopic Mass: 182.10308309
• SMILES: N(CC(F)(F)F)CC1CNCC1
• Canonical SMILES: FC(CNCC1CNCC1)(F)F
• InChI: InChI=1S/C7H13F3N2/c8-7(9,10)5-12-4-6-1-2-11-3-6/h6,11-12H,1-5H2
• InChIKey: QHMPADKXXHRBCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pyrrolidin-3-yl)methyl](2,2,2-trifluoroethyl)amine
• IUPAC Traditional name: (pyrrolidin-3-ylmethyl)(2,2,2-trifluoroethyl)amine
• Synonyms: (PYRROLIDIN-3-YLMETHYL)(2,2,2-TRIFLUOROETHYL)AMINE

Database IDs

• CAS Number: 91188-06-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7946289
• LogD (pH = 7.4): -2.7019732
• Log P: 0.46356475
• Molar Refractivity: 40.4181 cm^3
• Polarizability: 15.298176 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%