5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine

C7H8F3N3O3S — CID 102770813

IUPAC5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(NCCOCC(F)(F)F)s1
InChIInChI=1S/C7H8F3N3O3S/c8-7(9,10)4-16-2-1-11-6-12-3-5(17-6)13(14)15/h3H,1-2,4H2,(H,11,12)
InChIKeyWIDRRUFJXYCJEU-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.04
Rot. Bonds6

About 5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine

5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine (PubChem CID 102770813) has the molecular formula C7H8F3N3O3S and a molecular weight of 271.22 g/mol. Its IUPAC name is 5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine
PubChem CID102770813
Molecular FormulaC7H8F3N3O3S
Molecular Weight271.22 g/mol
Exact Mass271.02
IUPAC Name5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(NCCOCC(F)(F)F)s1
InChIInChI=1S/C7H8F3N3O3S/c8-7(9,10)4-16-2-1-11-6-12-3-5(17-6)13(14)15/h3H,1-2,4H2,(H,11,12)
InChIKeyWIDRRUFJXYCJEU-UHFFFAOYSA-N
XLogP2.04
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine (CID 102770813) is 5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine is O=[N+]([O-])c1cnc(NCCOCC(F)(F)F)s1.
What is the InChIKey of 5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine?
The InChIKey is WIDRRUFJXYCJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3S/c8-7(9,10)4-16-2-1-11-6-12-3-5(17-6)13(14)15/h3H,1-2,4H2,(H,11,12).
What are the key properties of 5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine?
5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine has a molecular weight of 271.22 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 102770813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).