2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol

C19H14BrF5N2O2S — CID 91461354

About 2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol

2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol (PubChem CID 91461354) has the molecular formula C19H14BrF5N2O2S and a molecular weight of 509.29 g/mol. Its IUPAC name is 2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol
• PubChem CID: 91461354
• Molecular Formula: C19H14BrF5N2O2S
• Molecular Weight: 509.29 g/mol
• Exact Mass: 507.99
• IUPAC Name: 2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol
• SMILES: OC(CBr)Nc1nc(-c2cc(F)c(OCc3ccccc3C(F)(F)F)c(F)c2)cs1
• InChI: InChI=1S/C19H14BrF5N2O2S/c20-7-16(28)27-18-26-15(9-30-18)11-5-13(21)17(14(22)6-11)29-8-10-3-1-2-4-12(10)19(23,24)25/h1-6,9,16,28H,7-8H2,(H,26,27)
• InChIKey: ZVUWJPUHXWZALO-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 54.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.29
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol?

The IUPAC name of 2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol (CID 91461354) is 2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol.

What is the SMILES notation for 2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol?

The canonical SMILES for 2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol is OC(CBr)Nc1nc(-c2cc(F)c(OCc3ccccc3C(F)(F)F)c(F)c2)cs1.

What is the InChIKey of 2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol?

The InChIKey is ZVUWJPUHXWZALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF5N2O2S/c20-7-16(28)27-18-26-15(9-30-18)11-5-13(21)17(14(22)6-11)29-8-10-3-1-2-4-12(10)19(23,24)25/h1-6,9,16,28H,7-8H2,(H,26,27).

What are the key properties of 2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol?

2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol has a molecular weight of 509.29 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[[4-[3,5-difluoro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethanol is sourced from PubChem (CID 91461354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).