tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate

C9H10BrF3N2O2S — CID 167193060

IUPACtert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(F)(F)F)c(Br)s1
InChIInChI=1S/C9H10BrF3N2O2S/c1-8(2,3)17-7(16)15-6-14-4(5(10)18-6)9(11,12)13/h1-3H3,(H,14,15,16)
InChIKeyPHNALIZMPSJATB-UHFFFAOYSA-N
MW347.16 g/mol
LogP4.27
Rot. Bonds1

About tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 167193060) has the molecular formula C9H10BrF3N2O2S and a molecular weight of 347.16 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID167193060
Molecular FormulaC9H10BrF3N2O2S
Molecular Weight347.16 g/mol
Exact Mass345.96
IUPAC Nametert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(F)(F)F)c(Br)s1
InChIInChI=1S/C9H10BrF3N2O2S/c1-8(2,3)17-7(16)15-6-14-4(5(10)18-6)9(11,12)13/h1-3H3,(H,14,15,16)
InChIKeyPHNALIZMPSJATB-UHFFFAOYSA-N
XLogP4.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-4-methyl-1,3-thiazol-2-yl)-2,2,2-trifluoroacetamide
CID 12954382
Tert-butyl (5-fluoro-4-methylthiazol-2-yl)carbamate
CID 45117835
tert-Butyl (4-(difluoromethyl)thiazol-2-yl)carbamate
CID 45117843
tert-butyl N-[4-(difluoromethyl)-5-methyl-1,3-thiazol-2-yl]carbamate
CID 151355104
tert-butyl N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 156815064
tert-Butyl (5-bromo-4-(trifluoromethyl)thiazol-2-yl)(methyl)carbamate
CID 168445284
tert-butyl N-[5-iodo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
CID 165921596
tert-Butyl (4-(bromomethyl)thiazol-2-yl)carbamate
CID 25219566
tert-Butyl (5-bromo-4-methylthiazol-2-yl)carbamate
CID 45117836
Tert-butyl (5-bromo-4-cyanothiazol-2-YL)carbamate
CID 45117848
tert-butyl N-[5-(bromomethyl)-4-methyl-1,3-thiazol-2-yl]carbamate
CID 58327488
tert-Butyl 5-bromo-4-(methoxymethyl)thiazol-2-ylcarbamate
CID 58488183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate (CID 167193060) is tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(C(F)(F)F)c(Br)s1.
What is the InChIKey of tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is PHNALIZMPSJATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2S/c1-8(2,3)17-7(16)15-6-14-4(5(10)18-6)9(11,12)13/h1-3H3,(H,14,15,16).
What are the key properties of tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 347.16 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 167193060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).