3-[2-(trifluoromethyl)phenoxymethyl]pyrrolidine hydrochloride

• ChemBase ID: 46494
• Molecular Formular: C12H15ClF3NO
• Molecular Mass: 281.7018096
• Monoisotopic Mass: 281.07942645
• SMILES: C(c1c(OCC2CNCC2)cccc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccccc1OCC1CNCC1)(F)F.Cl
• InChI: InChI=1S/C12H14F3NO.ClH/c13-12(14,15)10-3-1-2-4-11(10)17-8-9-5-6-16-7-9;/h1-4,9,16H,5-8H2;1H
• InChIKey: LJSDALTXFVLUPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trifluoromethyl)phenoxymethyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[2-(trifluoromethyl)phenoxymethyl]pyrrolidine hydrochloride
• Synonyms: 3-{[2-(Trifluoromethyl)phenoxy]methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560381
• PubChem SID: 162051257
• PubChem CID: 56830129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8448031
• LogD (pH = 7.4): -0.6861931
• Log P: 2.3947701
• Molar Refractivity: 58.7695 cm^3
• Polarizability: 22.087421 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false