4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one

C9H7F6NOS — CID 103311538

IUPAC4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one
SMILESCc1csc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C9H7F6NOS/c1-4-3-18-6(16-4)2-5(17)7(8(10,11)12)9(13,14)15/h3,7H,2H2,1H3
InChIKeyKJCBAWAUNJUAKH-UHFFFAOYSA-N
MW291.22 g/mol
LogP3.30
Rot. Bonds3

About 4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one

4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one (PubChem CID 103311538) has the molecular formula C9H7F6NOS and a molecular weight of 291.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one
PubChem CID103311538
Molecular FormulaC9H7F6NOS
Molecular Weight291.22 g/mol
Exact Mass291.02
IUPAC Name4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one
SMILESCc1csc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C9H7F6NOS/c1-4-3-18-6(16-4)2-5(17)7(8(10,11)12)9(13,14)15/h3,7H,2H2,1H3
InChIKeyKJCBAWAUNJUAKH-UHFFFAOYSA-N
XLogP3.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one (CID 103311538) is 4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one is Cc1csc(CC(=O)C(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one?
The InChIKey is KJCBAWAUNJUAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NOS/c1-4-3-18-6(16-4)2-5(17)7(8(10,11)12)9(13,14)15/h3,7H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one?
4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one has a molecular weight of 291.22 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-methyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).