{4-[3-(trifluoromethyl)phenyl]oxan-4-yl}methanamine

• ChemBase ID: 262962
• Molecular Formular: C13H16F3NO
• Molecular Mass: 259.2674496
• Monoisotopic Mass: 259.1183988
• SMILES: C(c1cc(C2(CN)CCOCC2)ccc1)(F)(F)F
• Canonical SMILES: NCC1(CCOCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H16F3NO/c14-13(15,16)11-3-1-2-10(8-11)12(9-17)4-6-18-7-5-12/h1-3,8H,4-7,9,17H2
• InChIKey: NZZNAYAGPSXRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(trifluoromethyl)phenyl]oxan-4-yl}methanamine
• IUPAC Traditional name: {4-[3-(trifluoromethyl)phenyl]oxan-4-yl}methanamine
• Synonyms: {4-[3-(trifluoromethyl)phenyl]oxan-4-yl}methanamine

Database IDs

• MDL Number: MFCD10690803
• PubChem SID: 164318872
• PubChem CID: 43119072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7972202
• LogD (pH = 7.4): 0.1777604
• Log P: 2.1859813
• Molar Refractivity: 63.6791 cm^3
• Polarizability: 23.842562 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.028

Product Information

• Purity: 95%