4-[3-(dimethylamino)propoxy]-3,5-difluoroaniline

• ChemBase ID: 266318
• Molecular Formular: C11H16F2N2O
• Molecular Mass: 230.2543464
• Monoisotopic Mass: 230.12306958
• SMILES: c1(c(cc(cc1F)N)F)OCCCN(C)C
• Canonical SMILES: CN(CCCOc1c(F)cc(cc1F)N)C
• InChI: InChI=1S/C11H16F2N2O/c1-15(2)4-3-5-16-11-9(12)6-8(14)7-10(11)13/h6-7H,3-5,14H2,1-2H3
• InChIKey: RZCFFMWEICLLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)propoxy]-3,5-difluoroaniline
• IUPAC Traditional name: 4-[3-(dimethylamino)propoxy]-3,5-difluoroaniline
• Synonyms: 4-[3-(dimethylamino)propoxy]-3,5-difluoroaniline

Database IDs

• MDL Number: MFCD12786521
• PubChem SID: 164322228
• PubChem CID: 47002670

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9607692
• LogD (pH = 7.4): -0.5023375
• Log P: 1.3506567
• Molar Refractivity: 60.5389 cm^3
• Polarizability: 22.267216 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.625

Product Information

• Purity: 95%