ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C11H14F3NO3S — CID 139236653

IUPACethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCCCOc1nc(C(F)(F)F)c(C(=O)OCC)s1
InChIInChI=1S/C11H14F3NO3S/c1-3-5-6-18-10-15-8(11(12,13)14)7(19-10)9(16)17-4-2/h3-6H2,1-2H3
InChIKeySCCVTBUVKZCXLE-UHFFFAOYSA-N
MW297.30 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 139236653) has the molecular formula C11H14F3NO3S and a molecular weight of 297.30 g/mol. Its IUPAC name is ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID139236653
Molecular FormulaC11H14F3NO3S
Molecular Weight297.30 g/mol
Exact Mass297.06
IUPAC Nameethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCCCOc1nc(C(F)(F)F)c(C(=O)OCC)s1
InChIInChI=1S/C11H14F3NO3S/c1-3-5-6-18-10-15-8(11(12,13)14)7(19-10)9(16)17-4-2/h3-6H2,1-2H3
InChIKeySCCVTBUVKZCXLE-UHFFFAOYSA-N
XLogP3.52
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 139236653) is ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCCCOc1nc(C(F)(F)F)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is SCCVTBUVKZCXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3S/c1-3-5-6-18-10-15-8(11(12,13)14)7(19-10)9(16)17-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 297.30 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 139236653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).