5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole

C11H6Br2F3NOS — CID 58956218

IUPAC5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
SMILESFC(F)(F)Oc1ccc(-c2nc(CBr)sc2Br)cc1
InChIInChI=1S/C11H6Br2F3NOS/c12-5-8-17-9(10(13)19-8)6-1-3-7(4-2-6)18-11(14,15)16/h1-4H,5H2
InChIKeyROMGQVXJBUCIIZ-UHFFFAOYSA-N
MW417.04 g/mol
LogP5.37
Rot. Bonds3

About 5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole

5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole (PubChem CID 58956218) has the molecular formula C11H6Br2F3NOS and a molecular weight of 417.04 g/mol. Its IUPAC name is 5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
PubChem CID58956218
Molecular FormulaC11H6Br2F3NOS
Molecular Weight417.04 g/mol
Exact Mass414.85
IUPAC Name5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
SMILESFC(F)(F)Oc1ccc(-c2nc(CBr)sc2Br)cc1
InChIInChI=1S/C11H6Br2F3NOS/c12-5-8-17-9(10(13)19-8)6-1-3-7(4-2-6)18-11(14,15)16/h1-4H,5H2
InChIKeyROMGQVXJBUCIIZ-UHFFFAOYSA-N
XLogP5.37
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.04
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The IUPAC name of 5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole (CID 58956218) is 5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole.
What is the SMILES notation for 5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The canonical SMILES for 5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole is FC(F)(F)Oc1ccc(-c2nc(CBr)sc2Br)cc1.
What is the InChIKey of 5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
The InChIKey is ROMGQVXJBUCIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2F3NOS/c12-5-8-17-9(10(13)19-8)6-1-3-7(4-2-6)18-11(14,15)16/h1-4H,5H2.
What are the key properties of 5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole?
5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole has a molecular weight of 417.04 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole is sourced from PubChem (CID 58956218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).