N-(oxolan-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline

• ChemBase ID: 253593
• Molecular Formular: C13H13F6NO
• Molecular Mass: 313.2388392
• Monoisotopic Mass: 313.09013336
• SMILES: C(c1cc(C(F)(F)F)cc(c1)NCC1COCC1)(F)(F)F
• Canonical SMILES: FC(c1cc(NCC2COCC2)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C13H13F6NO/c14-12(15,16)9-3-10(13(17,18)19)5-11(4-9)20-6-8-1-2-21-7-8/h3-5,8,20H,1-2,6-7H2
• InChIKey: BVTGTIHYDWVYGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline
• IUPAC Traditional name: N-(oxolan-3-ylmethyl)-3,5-bis(trifluoromethyl)aniline
• Synonyms: N-[3,5-bis(trifluoromethyl)phenyl]-N-(tetrahydrofuran-3-ylmethyl)amine

Database IDs

• MDL Number: MFCD11505359
• PubChem SID: 164309503
• PubChem CID: 43810459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2051475
• LogD (pH = 7.4): 3.2202992
• Log P: 3.2204957
• Molar Refractivity: 66.7929 cm^3
• Polarizability: 23.261374 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.943

Product Information

• Purity: 95%