2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C9H7F6NO3S — CID 103146570

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CCOCC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9H7F6NO3S/c10-8(11,12)3-19-2-1-4-16-6(9(13,14)15)5(20-4)7(17)18/h1-3H2,(H,17,18)
InChIKeyIDTQNIZWZBHFQH-UHFFFAOYSA-N
MW323.21 g/mol
LogP2.98
Rot. Bonds5

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 103146570) has the molecular formula C9H7F6NO3S and a molecular weight of 323.21 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID103146570
Molecular FormulaC9H7F6NO3S
Molecular Weight323.21 g/mol
Exact Mass323.01
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(CCOCC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9H7F6NO3S/c10-8(11,12)3-19-2-1-4-16-6(9(13,14)15)5(20-4)7(17)18/h1-3H2,(H,17,18)
InChIKeyIDTQNIZWZBHFQH-UHFFFAOYSA-N
XLogP2.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 103146570) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(CCOCC(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is IDTQNIZWZBHFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NO3S/c10-8(11,12)3-19-2-1-4-16-6(9(13,14)15)5(20-4)7(17)18/h1-3H2,(H,17,18).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 323.21 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103146570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).