4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole

C9H12F3NS — CID 58125070

IUPAC4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)C(C)c1csc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3NS/c1-5(2)6(3)7-4-14-8(13-7)9(10,11)12/h4-6H,1-3H3
InChIKeyURJBRGODAUHEDQ-UHFFFAOYSA-N
MW223.26 g/mol
LogP3.92
Rot. Bonds2

About 4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole

4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 58125070) has the molecular formula C9H12F3NS and a molecular weight of 223.26 g/mol. Its IUPAC name is 4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole
PubChem CID58125070
Molecular FormulaC9H12F3NS
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC Name4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole
SMILESCC(C)C(C)c1csc(C(F)(F)F)n1
InChIInChI=1S/C9H12F3NS/c1-5(2)6(3)7-4-14-8(13-7)9(10,11)12/h4-6H,1-3H3
InChIKeyURJBRGODAUHEDQ-UHFFFAOYSA-N
XLogP3.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole (CID 58125070) is 4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole is CC(C)C(C)c1csc(C(F)(F)F)n1.
What is the InChIKey of 4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole?
The InChIKey is URJBRGODAUHEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NS/c1-5(2)6(3)7-4-14-8(13-7)9(10,11)12/h4-6H,1-3H3.
What are the key properties of 4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole?
4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole has a molecular weight of 223.26 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 58125070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).