[3-fluoro-4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 281981
• Molecular Formular: C10H11FN4
• Molecular Mass: 206.2195432
• Monoisotopic Mass: 206.09677459
• SMILES: n1cnn(c1)Cc1c(cc(cc1)CN)F
• Canonical SMILES: NCc1ccc(c(c1)F)Cn1cncn1
• InChI: InChI=1S/C10H11FN4/c11-10-3-8(4-12)1-2-9(10)5-15-7-13-6-14-15/h1-3,6-7H,4-5,12H2
• InChIKey: BPEIELIYAJZSDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [3-fluoro-4-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
• Synonyms: [3-fluoro-4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD09804254
• PubChem SID: 180667512
• PubChem CID: 20120236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2632227
• LogD (pH = 7.4): -1.2058249
• Log P: 0.7075297
• Molar Refractivity: 67.4379 cm^3
• Polarizability: 20.651726 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.31

Product Information

• Purity: 95%