2-[(dimethylamino)methyl]-4-fluoroaniline

• ChemBase ID: 49177
• Molecular Formular: C9H13FN2
• Molecular Mass: 168.2113232
• Monoisotopic Mass: 168.10627665
• SMILES: c1(c(ccc(c1)F)N)CN(C)C
• Canonical SMILES: CN(Cc1cc(F)ccc1N)C
• InChI: InChI=1S/C9H13FN2/c1-12(2)6-7-5-8(10)3-4-9(7)11/h3-5H,6,11H2,1-2H3
• InChIKey: DWYJKNGANRTDTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-4-fluoroaniline
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-4-fluoroaniline
• Synonyms: 2-[(Dimethylamino)methyl]-4-fluoroaniline

Database IDs

• MDL Number: MFCD12171389
• PubChem SID: 162053940
• PubChem CID: 43443724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4200349
• LogD (pH = 7.4): 0.35407788
• Log P: 1.2284186
• Molar Refractivity: 49.5175 cm^3
• Polarizability: 18.165857 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false