2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C11H6F3N3O3S — CID 5130084

IUPAC2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(F)(F)F
InChIInChI=1S/C11H6F3N3O3S/c12-11(13,14)9(18)16-10-15-8(5-21-10)6-1-3-7(4-2-6)17(19)20/h1-5H,(H,15,16,18)
InChIKeyLZDVECCTOJFNPU-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.22
Rot. Bonds3

About 2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 5130084) has the molecular formula C11H6F3N3O3S and a molecular weight of 317.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID5130084
Molecular FormulaC11H6F3N3O3S
Molecular Weight317.25 g/mol
Exact Mass317.01
IUPAC Name2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(F)(F)F
InChIInChI=1S/C11H6F3N3O3S/c12-11(13,14)9(18)16-10-15-8(5-21-10)6-1-3-7(4-2-6)17(19)20/h1-5H,(H,15,16,18)
InChIKeyLZDVECCTOJFNPU-UHFFFAOYSA-N
XLogP3.22
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
2-ethyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 4166054
N-tert-butyl-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 8963286
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-2,2,2-trifluoroacetamide
CID 108762412
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
butyl N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamate
CID 15916634
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 18227067
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea
CID 4078223
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 3500120
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 5130084) is 2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide is O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is LZDVECCTOJFNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O3S/c12-11(13,14)9(18)16-10-15-8(5-21-10)6-1-3-7(4-2-6)17(19)20/h1-5H,(H,15,16,18).
What are the key properties of 2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 317.25 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 5130084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).