N-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide

C6H4ClF3N2OS — CID 88680347

IUPACN-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ncc(CCl)s1)C(F)(F)F
InChIInChI=1S/C6H4ClF3N2OS/c7-1-3-2-11-5(14-3)12-4(13)6(8,9)10/h2H,1H2,(H,11,12,13)
InChIKeyFBBYJEGKJYBSHT-UHFFFAOYSA-N
MW244.63 g/mol
LogP2.38
Rot. Bonds2

About N-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide

N-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 88680347) has the molecular formula C6H4ClF3N2OS and a molecular weight of 244.63 g/mol. Its IUPAC name is N-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
PubChem CID88680347
Molecular FormulaC6H4ClF3N2OS
Molecular Weight244.63 g/mol
Exact Mass243.97
IUPAC NameN-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1ncc(CCl)s1)C(F)(F)F
InChIInChI=1S/C6H4ClF3N2OS/c7-1-3-2-11-5(14-3)12-4(13)6(8,9)10/h2H,1H2,(H,11,12,13)
InChIKeyFBBYJEGKJYBSHT-UHFFFAOYSA-N
XLogP2.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.63
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide (CID 88680347) is N-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide is O=C(Nc1ncc(CCl)s1)C(F)(F)F.
What is the InChIKey of N-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is FBBYJEGKJYBSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClF3N2OS/c7-1-3-2-11-5(14-3)12-4(13)6(8,9)10/h2H,1H2,(H,11,12,13).
What are the key properties of N-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide?
N-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 244.63 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(chloromethyl)-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88680347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).