4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

C15H12F3NOS — CID 25262720

IUPAC4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCC#CCOCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H12F3NOS/c1-2-3-8-20-9-13-10-21-14(19-13)11-4-6-12(7-5-11)15(16,17)18/h4-7,10H,8-9H2,1H3
InChIKeyYJJYFWRGONOBHP-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.37
Rot. Bonds4

About 4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 25262720) has the molecular formula C15H12F3NOS and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID25262720
Molecular FormulaC15H12F3NOS
Molecular Weight311.33 g/mol
Exact Mass311.06
IUPAC Name4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCC#CCOCc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H12F3NOS/c1-2-3-8-20-9-13-10-21-14(19-13)11-4-6-12(7-5-11)15(16,17)18/h4-7,10H,8-9H2,1H3
InChIKeyYJJYFWRGONOBHP-UHFFFAOYSA-N
XLogP4.37
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole (CID 25262720) is 4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is CC#CCOCc1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is YJJYFWRGONOBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NOS/c1-2-3-8-20-9-13-10-21-14(19-13)11-4-6-12(7-5-11)15(16,17)18/h4-7,10H,8-9H2,1H3.
What are the key properties of 4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole?
4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 311.33 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-2-ynoxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 25262720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).