3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

C10H12F3NOS — CID 91344315

IUPAC3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCc1nc(C(F)(F)F)c(C(=O)CC(C)C)s1
InChIInChI=1S/C10H12F3NOS/c1-5(2)4-7(15)8-9(10(11,12)13)14-6(3)16-8/h5H,4H2,1-3H3
InChIKeyUWWGPSMKMMADAL-UHFFFAOYSA-N
MW251.27 g/mol
LogP3.70
Rot. Bonds3

About 3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 91344315) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is 3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID91344315
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESCc1nc(C(F)(F)F)c(C(=O)CC(C)C)s1
InChIInChI=1S/C10H12F3NOS/c1-5(2)4-7(15)8-9(10(11,12)13)14-6(3)16-8/h5H,4H2,1-3H3
InChIKeyUWWGPSMKMMADAL-UHFFFAOYSA-N
XLogP3.70
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 91344315) is 3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is Cc1nc(C(F)(F)F)c(C(=O)CC(C)C)s1.
What is the InChIKey of 3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is UWWGPSMKMMADAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NOS/c1-5(2)4-7(15)8-9(10(11,12)13)14-6(3)16-8/h5H,4H2,1-3H3.
What are the key properties of 3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 251.27 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 91344315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).