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

C22H13Br3F6N2O3S — CID 160928769

IUPAC4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
SMILESCc1nc(Br)c(-c2ccc(OC(F)(F)F)cc2)o1.FC(F)(F)Oc1ccc(-c2sc(CBr)nc2Br)cc1
InChIInChI=1S/C11H6Br2F3NOS.C11H7BrF3NO2/c12-5-8-17-10(13)9(19-8)6-1-3-7(4-2-6)18-11(14,15)16;1-6-16-10(12)9(17-6)7-2-4-8(5-3-7)18-11(13,14)15/h1-4H,5H2;2-5H,1H3
InChIKeySSZDILHIFGDHKV-UHFFFAOYSA-N
MW739.12 g/mol
LogP9.68
Rot. Bonds5

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

4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole (PubChem CID 160928769) has the molecular formula C22H13Br3F6N2O3S and a molecular weight of 739.12 g/mol. Its IUPAC name is 4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
PubChem CID160928769
Molecular FormulaC22H13Br3F6N2O3S
Molecular Weight739.12 g/mol
Exact Mass735.81
IUPAC Name4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
SMILESCc1nc(Br)c(-c2ccc(OC(F)(F)F)cc2)o1.FC(F)(F)Oc1ccc(-c2sc(CBr)nc2Br)cc1
InChIInChI=1S/C11H6Br2F3NOS.C11H7BrF3NO2/c12-5-8-17-10(13)9(19-8)6-1-3-7(4-2-6)18-11(14,15)16;1-6-16-10(12)9(17-6)7-2-4-8(5-3-7)18-11(13,14)15/h1-4H,5H2;2-5H,1H3
InChIKeySSZDILHIFGDHKV-UHFFFAOYSA-N
XLogP9.68
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.12
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(bromomethyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole
CID 58956218
methyl 2-[4-[[4-bromo-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methoxy]-2-methylphenoxy]acetate
CID 44626694
2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106510760
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
CID 139453528
2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 59726235
[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]methanol
CID 23205017
4-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 90447120
4-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole
CID 122599627
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 118845186
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
6-methyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 73425199
5-[5-bromo-2-(3-methoxypyrazol-1-yl)phenyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazole;[1-[4-bromo-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]pyrazol-3-yl]methanol;methane
CID 161445601

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The IUPAC name of 4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole (CID 160928769) is 4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The canonical SMILES for 4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole is Cc1nc(Br)c(-c2ccc(OC(F)(F)F)cc2)o1.FC(F)(F)Oc1ccc(-c2sc(CBr)nc2Br)cc1.
What is the InChIKey of 4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
The InChIKey is SSZDILHIFGDHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br2F3NOS.C11H7BrF3NO2/c12-5-8-17-10(13)9(19-8)6-1-3-7(4-2-6)18-11(14,15)16;1-6-16-10(12)9(17-6)7-2-4-8(5-3-7)18-11(13,14)15/h1-4H,5H2;2-5H,1H3.
What are the key properties of 4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole?
4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole has a molecular weight of 739.12 g/mol, XLogP of 9.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(bromomethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;4-bromo-2-methyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazole is sourced from PubChem (CID 160928769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).