N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide

C8H6BrF3N2O2S — CID 82162139

IUPACN-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESCc1nc(NC(=O)C(F)(F)F)sc1C(=O)CBr
InChIInChI=1S/C8H6BrF3N2O2S/c1-3-5(4(15)2-9)17-7(13-3)14-6(16)8(10,11)12/h2H2,1H3,(H,13,14,16)
InChIKeyCAOIQFBXEBNALB-UHFFFAOYSA-N
MW331.11 g/mol
LogP2.53
Rot. Bonds3

About N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide

N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 82162139) has the molecular formula C8H6BrF3N2O2S and a molecular weight of 331.11 g/mol. Its IUPAC name is N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
PubChem CID82162139
Molecular FormulaC8H6BrF3N2O2S
Molecular Weight331.11 g/mol
Exact Mass329.93
IUPAC NameN-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESCc1nc(NC(=O)C(F)(F)F)sc1C(=O)CBr
InChIInChI=1S/C8H6BrF3N2O2S/c1-3-5(4(15)2-9)17-7(13-3)14-6(16)8(10,11)12/h2H2,1H3,(H,13,14,16)
InChIKeyCAOIQFBXEBNALB-UHFFFAOYSA-N
XLogP2.53
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 52.53
H-Bond Donors ≤ 51
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 N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide (CID 82162139) is N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide is Cc1nc(NC(=O)C(F)(F)F)sc1C(=O)CBr.
What is the InChIKey of N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is CAOIQFBXEBNALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3N2O2S/c1-3-5(4(15)2-9)17-7(13-3)14-6(16)8(10,11)12/h2H2,1H3,(H,13,14,16).
What are the key properties of N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 331.11 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-bromoacetyl)-4-methyl-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 82162139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).