1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone

C6H4BrF3N2OS — CID 86665556

IUPAC1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone
SMILESNc1nc(C(F)(F)F)c(C(=O)CBr)s1
InChIInChI=1S/C6H4BrF3N2OS/c7-1-2(13)3-4(6(8,9)10)12-5(11)14-3/h1H2,(H2,11,12)
InChIKeyCNRMOKRQQGKNCZ-UHFFFAOYSA-N
MW289.08 g/mol
LogP2.32
Rot. Bonds2

About 1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone

1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone (PubChem CID 86665556) has the molecular formula C6H4BrF3N2OS and a molecular weight of 289.08 g/mol. Its IUPAC name is 1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone.

Molecular Properties

Compound Name1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone
PubChem CID86665556
Molecular FormulaC6H4BrF3N2OS
Molecular Weight289.08 g/mol
Exact Mass287.92
IUPAC Name1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone
SMILESNc1nc(C(F)(F)F)c(C(=O)CBr)s1
InChIInChI=1S/C6H4BrF3N2OS/c7-1-2(13)3-4(6(8,9)10)12-5(11)14-3/h1H2,(H2,11,12)
InChIKeyCNRMOKRQQGKNCZ-UHFFFAOYSA-N
XLogP2.32
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 52.32
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 1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone?
The IUPAC name of 1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone (CID 86665556) is 1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone.
What is the SMILES notation for 1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone?
The canonical SMILES for 1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone is Nc1nc(C(F)(F)F)c(C(=O)CBr)s1.
What is the InChIKey of 1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone?
The InChIKey is CNRMOKRQQGKNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2OS/c7-1-2(13)3-4(6(8,9)10)12-5(11)14-3/h1H2,(H2,11,12).
What are the key properties of 1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone?
1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone has a molecular weight of 289.08 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(trifluoromethyl)-1,3-thiazol-5-yl]-2-bromoethanone is sourced from PubChem (CID 86665556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).