5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole

C9H12F3NS — CID 177051450

IUPAC5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole
SMILESCCC(C)c1sc(C)nc1C(F)(F)F
InChIInChI=1S/C9H12F3NS/c1-4-5(2)7-8(9(10,11)12)13-6(3)14-7/h5H,4H2,1-3H3
InChIKeyBALXSTHHKZRWSE-UHFFFAOYSA-N
MW223.26 g/mol
LogP3.98
Rot. Bonds2

About 5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole

5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 177051450) has the molecular formula C9H12F3NS and a molecular weight of 223.26 g/mol. Its IUPAC name is 5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole
PubChem CID177051450
Molecular FormulaC9H12F3NS
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC Name5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole
SMILESCCC(C)c1sc(C)nc1C(F)(F)F
InChIInChI=1S/C9H12F3NS/c1-4-5(2)7-8(9(10,11)12)13-6(3)14-7/h5H,4H2,1-3H3
InChIKeyBALXSTHHKZRWSE-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole (CID 177051450) is 5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole is CCC(C)c1sc(C)nc1C(F)(F)F.
What is the InChIKey of 5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is BALXSTHHKZRWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NS/c1-4-5(2)7-8(9(10,11)12)13-6(3)14-7/h5H,4H2,1-3H3.
What are the key properties of 5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole?
5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 223.26 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-methyl-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 177051450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).