{2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methanamine

• ChemBase ID: 118026
• Molecular Formular: C14H15F3N2
• Molecular Mass: 268.2775096
• Monoisotopic Mass: 268.11873315
• SMILES: n1(c(cc(c1C)CN)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: NCc1cc(n(c1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N2/c1-9-6-11(8-18)10(2)19(9)13-5-3-4-12(7-13)14(15,16)17/h3-7H,8,18H2,1-2H3
• InChIKey: NVXKJWTVDVZXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methanamine
• IUPAC Traditional name: {2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl}methanamine
• Synonyms: ({2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methyl)amine

Database IDs

• MDL Number: MFCD16653345
• PubChem SID: 162090845
• PubChem CID: 45496713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7588774
• LogD (pH = 7.4): 0.45566294
• Log P: 2.5908
• Molar Refractivity: 80.5569 cm^3
• Polarizability: 26.149647 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.66576

Product Information

• Purity: 95+%