{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanamine

• ChemBase ID: 285493
• Molecular Formular: C11H9F3N2S
• Molecular Mass: 258.2627696
• Monoisotopic Mass: 258.04385396
• SMILES: c1(ncc(s1)CN)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: NCc1cnc(s1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2S/c12-11(13,14)8-3-1-7(2-4-8)10-16-6-9(5-15)17-10/h1-4,6H,5,15H2
• InChIKey: YHWUGGLPDWKKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanamine
• IUPAC Traditional name: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanamine
• Synonyms: {2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methanamine

Database IDs

• MDL Number: MFCD13332809
• PubChem SID: 180671024
• PubChem CID: 46785470

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13716976
• LogD (pH = 7.4): 1.763771
• Log P: 2.7928653
• Molar Refractivity: 70.5992 cm^3
• Polarizability: 22.822618 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%