4-phenyl-5-(trifluoromethyl)thiophen-3-amine

• ChemBase ID: 94009
• Molecular Formular: C11H8F3NS
• Molecular Mass: 243.2481296
• Monoisotopic Mass: 243.03295492
• SMILES: s1cc(c(c1C(F)(F)F)c1ccccc1)N
• Canonical SMILES: Nc1csc(c1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C11H8F3NS/c12-11(13,14)10-9(8(15)6-16-10)7-4-2-1-3-5-7/h1-6H,15H2
• InChIKey: KBIPYEXWOYDDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-(trifluoromethyl)thiophen-3-amine
• IUPAC Traditional name: 4-phenyl-5-(trifluoromethyl)thiophen-3-amine
• Synonyms: 3-Amino-4-phenyl-5-(trifluoromethyl)thiophene; 4-phenyl-5-(trifluoromethyl)thiophen-3-amine

Database IDs

• CAS Number: 256427-77-7
• MDL Number: MFCD01934528
• PubChem SID: 162080664
• PubChem CID: 2782905

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5822752
• LogD (pH = 7.4): 3.5822752
• Log P: 3.5822752
• Molar Refractivity: 58.7582 cm^3
• Polarizability: 22.069145 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%