1-N,1-N-diethyl-2-fluorobenzene-1,4-diamine

• ChemBase ID: 47838
• Molecular Formular: C10H15FN2
• Molecular Mass: 182.2379032
• Monoisotopic Mass: 182.12192671
• SMILES: c1(c(ccc(c1)N)N(CC)CC)F
• Canonical SMILES: CCN(c1ccc(cc1F)N)CC
• InChI: InChI=1S/C10H15FN2/c1-3-13(4-2)10-6-5-8(12)7-9(10)11/h5-7H,3-4,12H2,1-2H3
• InChIKey: OQXJVTVTMQSLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,1-N-diethyl-2-fluorobenzene-1,4-diamine
• IUPAC Traditional name: 1-N,1-N-diethyl-2-fluorobenzene-1,4-diamine
• Synonyms: N-1,N-1-Diethyl-2-fluoro-1,4-benzenediamine

Database IDs

• CAS Number: 83800-33-3
• MDL Number: MFCD10689581
• PubChem SID: 162052601
• PubChem CID: 33788586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.00167
• LogD (pH = 7.4): 2.1071544
• Log P: 2.1086817
• Molar Refractivity: 54.9006 cm^3
• Polarizability: 19.626453 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false