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

• ChemBase ID: 278032
• Molecular Formular: C11H15FN2O
• Molecular Mass: 210.2480032
• Monoisotopic Mass: 210.11684133
• SMILES: c1(cc(N)ccc1NCC1OCCC1)F
• Canonical SMILES: Nc1ccc(c(c1)F)NCC1CCCO1
• InChI: InChI=1S/C11H15FN2O/c12-10-6-8(13)3-4-11(10)14-7-9-2-1-5-15-9/h3-4,6,9,14H,1-2,5,7,13H2
• InChIKey: NMSOVTHGROKLRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
• IUPAC Traditional name: 2-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
• Synonyms: 2-fluoro-1-N-(oxolan-2-ylmethyl)benzene-1,4-diamine

Database IDs

• MDL Number: MFCD11193283
• PubChem SID: 164333942
• PubChem CID: 17609686

CALCULATED PROPERTIES

• Acid pKa: 19.10153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.035414
• LogD (pH = 7.4): 1.1762593
• Log P: 1.178389
• Molar Refractivity: 59.4233 cm^3
• Polarizability: 21.459671 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.405

Product Information

• Purity: 95%