3-[4-(trifluoromethyl)phenoxy]pyrrolidine hydrochloride

• ChemBase ID: 21077
• Molecular Formular: C11H13ClF3NO
• Molecular Mass: 267.6752296
• Monoisotopic Mass: 267.06377638
• SMILES: C(c1ccc(OC2CCNC2)cc1)(F)(F)F.Cl
• Canonical SMILES: FC(c1ccc(cc1)OC1CNCC1)(F)F.Cl
• InChI: InChI=1S/C11H12F3NO.ClH/c12-11(13,14)8-1-3-9(4-2-8)16-10-5-6-15-7-10;/h1-4,10,15H,5-7H2;1H
• InChIKey: QVLWPPNOVSOMCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenoxy]pyrrolidine hydrochloride
• Synonyms: 3-[4-(Trifluoromethyl)phenoxy]pyrrolidine hydrochloride

Database IDs

• CAS Number: 1211511-40-8
• MDL Number: MFCD13561140
• PubChem SID: 160984384
• PubChem CID: 53412004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.95312953
• LogD (pH = 7.4): -0.46499842
• Log P: 2.2772214
• Molar Refractivity: 53.7859 cm^3
• Polarizability: 20.27555 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false