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

• ChemBase ID: 47735
• Molecular Formular: C13H19FN2O
• Molecular Mass: 238.3011632
• Monoisotopic Mass: 238.14814146
• SMILES: c1(N(CC2CCOCC2)C)c(cc(cc1)F)N
• Canonical SMILES: Fc1ccc(c(c1)N)N(CC1CCOCC1)C
• InChI: InChI=1S/C13H19FN2O/c1-16(9-10-4-6-17-7-5-10)13-3-2-11(14)8-12(13)15/h2-3,8,10H,4-7,9,15H2,1H3
• InChIKey: OBCPYLBHLDHJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561458
• PubChem SID: 162052498
• PubChem CID: 56831520

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7424779
• LogD (pH = 7.4): 1.8158323
• Log P: 1.8168525
• Molar Refractivity: 68.6969 cm^3
• Polarizability: 25.12796 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false