[4-(trifluoromethyl)-1H-pyrrol-3-yl]methanamine

• ChemBase ID: 263345
• Molecular Formular: C6H7F3N2
• Molecular Mass: 164.1283896
• Monoisotopic Mass: 164.05613289
• SMILES: c1(C(F)(F)F)c(c[nH]c1)CN
• Canonical SMILES: NCc1c[nH]cc1C(F)(F)F
• InChI: InChI=1S/C6H7F3N2/c7-6(8,9)5-3-11-2-4(5)1-10/h2-3,11H,1,10H2
• InChIKey: LCQXEQCKDWZCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)-1H-pyrrol-3-yl]methanamine
• IUPAC Traditional name: [4-(trifluoromethyl)-1H-pyrrol-3-yl]methanamine
• Synonyms: [4-(trifluoromethyl)-1H-pyrrol-3-yl]methanamine

Database IDs

• MDL Number: MFCD12403958
• PubChem SID: 164319255
• PubChem CID: 47002155

CALCULATED PROPERTIES

• Acid pKa: 15.729272
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.9039801
• LogD (pH = 7.4): -0.79395473
• Log P: 1.0567468
• Molar Refractivity: 35.2639 cm^3
• Polarizability: 12.651477 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.975

Product Information

• Purity: 95%