1-N-methyl-1-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 47680
• Molecular Formular: C14H19F3N2O
• Molecular Mass: 288.3086696
• Monoisotopic Mass: 288.1449479
• SMILES: C(c1cc(c(N(CC2CCOCC2)C)cc1)N)(F)(F)F
• Canonical SMILES: CN(c1ccc(cc1N)C(F)(F)F)CC1CCOCC1
• InChI: InChI=1S/C14H19F3N2O/c1-19(9-10-4-6-20-7-5-10)13-3-2-11(8-12(13)18)14(15,16)17/h2-3,8,10H,4-7,9,18H2,1H3
• InChIKey: QBOPKEYZHMBKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-methyl-1-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-methyl-1-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: N~1~-Methyl-N~1~-(tetrahydro-2H-pyran-4-ylmethyl)-4-(trifluoromethyl)-1,2-benzenediamine

Database IDs

• MDL Number: MFCD13561451
• PubChem SID: 162052443
• PubChem CID: 56831516

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4734182
• LogD (pH = 7.4): 2.5509157
• Log P: 2.551999
• Molar Refractivity: 74.4542 cm^3
• Polarizability: 26.547775 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false