2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole

C11H5BrCl2F3NO2S — CID 102714871

IUPAC2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole
SMILESFC(F)(F)Oc1ccc(Oc2nc(Cl)c(CCl)s2)cc1Br
InChIInChI=1S/C11H5BrCl2F3NO2S/c12-6-3-5(1-2-7(6)20-11(15,16)17)19-10-18-9(14)8(4-13)21-10/h1-3H,4H2
InChIKeyQJHCBADLNWOCQO-UHFFFAOYSA-N
MW423.04 g/mol
LogP5.99
Rot. Bonds4

About 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole

2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole (PubChem CID 102714871) has the molecular formula C11H5BrCl2F3NO2S and a molecular weight of 423.04 g/mol. Its IUPAC name is 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole
PubChem CID102714871
Molecular FormulaC11H5BrCl2F3NO2S
Molecular Weight423.04 g/mol
Exact Mass420.86
IUPAC Name2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole
SMILESFC(F)(F)Oc1ccc(Oc2nc(Cl)c(CCl)s2)cc1Br
InChIInChI=1S/C11H5BrCl2F3NO2S/c12-6-3-5(1-2-7(6)20-11(15,16)17)19-10-18-9(14)8(4-13)21-10/h1-3H,4H2
InChIKeyQJHCBADLNWOCQO-UHFFFAOYSA-N
XLogP5.99
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.04
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole?
The IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole (CID 102714871) is 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole?
The canonical SMILES for 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole is FC(F)(F)Oc1ccc(Oc2nc(Cl)c(CCl)s2)cc1Br.
What is the InChIKey of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole?
The InChIKey is QJHCBADLNWOCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrCl2F3NO2S/c12-6-3-5(1-2-7(6)20-11(15,16)17)19-10-18-9(14)8(4-13)21-10/h1-3H,4H2.
What are the key properties of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole?
2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole has a molecular weight of 423.04 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(trifluoromethoxy)phenoxy]-4-chloro-5-(chloromethyl)-1,3-thiazole is sourced from PubChem (CID 102714871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).