2-fluoro-1-N,1-N-dimethylbenzene-1,4-diamine

• ChemBase ID: 47836
• Molecular Formular: C8H11FN2
• Molecular Mass: 154.1847432
• Monoisotopic Mass: 154.09062658
• SMILES: c1(c(ccc(c1)N)N(C)C)F
• Canonical SMILES: Nc1ccc(c(c1)F)N(C)C
• InChI: InChI=1S/C8H11FN2/c1-11(2)8-4-3-6(10)5-7(8)9/h3-5H,10H2,1-2H3
• InChIKey: HWMMSIBCJCJIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-N,1-N-dimethylbenzene-1,4-diamine
• IUPAC Traditional name: 2-fluoro-1-N,1-N-dimethylbenzene-1,4-diamine
• Synonyms: 2-Fluoro-N-1-,N-1-dimethyl-1,4-benzenediamine; (4-amino-2-fluorophenyl)dimethylamine

Database IDs

• CAS Number: 3824-31-5
• MDL Number: MFCD10694806
• PubChem SID: 162052599
• PubChem CID: 23547996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2996429
• LogD (pH = 7.4): 1.3937224
• Log P: 1.3950657
• Molar Refractivity: 45.4034 cm^3
• Polarizability: 15.953449 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false