3-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-amine

• ChemBase ID: 274878
• Molecular Formular: C7H9BrF3N3
• Molecular Mass: 272.0656696
• Monoisotopic Mass: 270.99319396
• SMILES: c1(c(cn(n1)CCCN)Br)C(F)(F)F
• Canonical SMILES: NCCCn1cc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C7H9BrF3N3/c8-5-4-14(3-1-2-12)13-6(5)7(9,10)11/h4H,1-3,12H2
• InChIKey: CFKAGVDIWDTMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-amine
• IUPAC Traditional name: 3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]propan-1-amine
• Synonyms: 3-[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]propan-1-amine

Database IDs

• MDL Number: MFCD06805008
• PubChem SID: 164330788
• PubChem CID: 19619791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3293388
• LogD (pH = 7.4): -0.96836114
• Log P: 1.6965332
• Molar Refractivity: 61.0011 cm^3
• Polarizability: 18.55964 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%