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

C7H6F3NOS — CID 79824335

IUPAC4,4,4-trifluoro-1-(1,3-thiazol-2-yl)butan-2-one
SMILESO=C(Cc1nccs1)CC(F)(F)F
InChIInChI=1S/C7H6F3NOS/c8-7(9,10)4-5(12)3-6-11-1-2-13-6/h1-2H,3-4H2
InChIKeyUOHHZARDHXRHEC-UHFFFAOYSA-N
MW209.19 g/mol
LogP2.21
Rot. Bonds3

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

4,4,4-trifluoro-1-(1,3-thiazol-2-yl)butan-2-one (PubChem CID 79824335) has the molecular formula C7H6F3NOS and a molecular weight of 209.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1,3-thiazol-2-yl)butan-2-one
PubChem CID79824335
Molecular FormulaC7H6F3NOS
Molecular Weight209.19 g/mol
Exact Mass209.01
IUPAC Name4,4,4-trifluoro-1-(1,3-thiazol-2-yl)butan-2-one
SMILESO=C(Cc1nccs1)CC(F)(F)F
InChIInChI=1S/C7H6F3NOS/c8-7(9,10)4-5(12)3-6-11-1-2-13-6/h1-2H,3-4H2
InChIKeyUOHHZARDHXRHEC-UHFFFAOYSA-N
XLogP2.21
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 52.21
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-(1,3-thiazol-2-yl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(1,3-thiazol-2-yl)butan-2-one (CID 79824335) is 4,4,4-trifluoro-1-(1,3-thiazol-2-yl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1,3-thiazol-2-yl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1,3-thiazol-2-yl)butan-2-one is O=C(Cc1nccs1)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(1,3-thiazol-2-yl)butan-2-one?
The InChIKey is UOHHZARDHXRHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NOS/c8-7(9,10)4-5(12)3-6-11-1-2-13-6/h1-2H,3-4H2.
What are the key properties of 4,4,4-trifluoro-1-(1,3-thiazol-2-yl)butan-2-one?
4,4,4-trifluoro-1-(1,3-thiazol-2-yl)butan-2-one has a molecular weight of 209.19 g/mol, XLogP of 2.21, 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-(1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 79824335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).