2-fluoro-1-N-methyl-1-N-(propan-2-yl)benzene-1,4-diamine

• ChemBase ID: 259230
• Molecular Formular: C10H15FN2
• Molecular Mass: 182.2379032
• Monoisotopic Mass: 182.12192671
• SMILES: c1(N(C(C)C)C)c(cc(cc1)N)F
• Canonical SMILES: Nc1ccc(c(c1)F)N(C(C)C)C
• InChI: InChI=1S/C10H15FN2/c1-7(2)13(3)10-5-4-8(12)6-9(10)11/h4-7H,12H2,1-3H3
• InChIKey: VZEPGKZUGJQACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-1-N-methyl-1-N-(propan-2-yl)benzene-1,4-diamine
• IUPAC Traditional name: 2-fluoro-1-N-isopropyl-1-N-methylbenzene-1,4-diamine
• Synonyms: 2-fluoro-1-N-methyl-1-N-(propan-2-yl)benzene-1,4-diamine

Database IDs

• MDL Number: MFCD10694630
• PubChem SID: 164315140
• PubChem CID: 39871041

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.0635781
• LogD (pH = 7.4): 2.1669557
• Log P: 2.1684487
• Molar Refractivity: 54.5708 cm^3
• Polarizability: 19.626453 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%