{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine

• ChemBase ID: 261865
• Molecular Formular: C11H10F3N3
• Molecular Mass: 241.2124096
• Monoisotopic Mass: 241.082682
• SMILES: c1(nn(cc1)c1ccc(cc1)CN)C(F)(F)F
• Canonical SMILES: NCc1ccc(cc1)n1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3/c12-11(13,14)10-5-6-17(16-10)9-3-1-8(7-15)2-4-9/h1-6H,7,15H2
• InChIKey: XIHDIZKPEKLJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine
• IUPAC Traditional name: {4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl}methanamine
• Synonyms: {4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine

Database IDs

• MDL Number: MFCD08699678
• PubChem SID: 164317775
• PubChem CID: 19627299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54574704
• LogD (pH = 7.4): 0.33869934
• Log P: 2.4485316
• Molar Refractivity: 58.4948 cm^3
• Polarizability: 21.807455 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.194

Product Information

• Purity: 95%