2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-one

C6H4F3NO2 — CID 137965662

IUPAC2,2,2-trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethanone
SMILESCC1=CN=C(O1)C(=O)C(F)(F)F
InChIInChI=1S/C6H4F3NO2/c1-3-2-10-5(12-3)4(11)6(7,8)9/h2H,1H3
InChIKeyCBJVNUIBVQXUHT-UHFFFAOYSA-N
MW179.10 g/mol
LogP1.90
Rot. Bonds1

About 2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-one

2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-one (PubChem CID 137965662) has the molecular formula C6H4F3NO2 and a molecular weight of 179.10 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-one
PubChem CID137965662
Molecular FormulaC6H4F3NO2
Molecular Weight179.10 g/mol
Exact Mass179.02
IUPAC Name2,2,2-trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethanone
SMILESCC1=CN=C(O1)C(=O)C(F)(F)F
InChIInChI=1S/C6H4F3NO2/c1-3-2-10-5(12-3)4(11)6(7,8)9/h2H,1H3
InChIKeyCBJVNUIBVQXUHT-UHFFFAOYSA-N
XLogP1.90
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity192

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-Dimethyloxazole
CID 89961
5-Ethyl-2-methyloxazole
CID 528407
2-Ethyl-5-methyloxazole
CID 528403
5-Methyl-2-propyloxazole
CID 529034
Ethyl 5-methyl-1,3-oxazole-2-carboxylate
CID 22099282
2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-ol
CID 138007654
(5-Methyl-1,3-oxazol-2-yl)methanol
CID 22081028
5-Methyl-1,3-oxazole-2-carbaldehyde
CID 22081030
2-Methyl-1,3-oxazole-5-carbaldehyde
CID 28951068
2-(Trifluoromethyl)-1,3-oxazole-5-carbaldehyde
CID 53403797
2-Ethyl-1,3-oxazole-5-carbaldehyde
CID 53417038
2-Ethynyl-5-methyloxazole
CID 89053239

Frequently Asked Questions

What is the IUPAC name of 2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-one?
The IUPAC name of 2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-one (CID 137965662) is 2,2,2-trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-one?
The canonical SMILES for 2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-one is CC1=CN=C(O1)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-one?
The InChIKey is CBJVNUIBVQXUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2/c1-3-2-10-5(12-3)4(11)6(7,8)9/h2H,1H3.
What are the key properties of 2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-one?
2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-one has a molecular weight of 179.10 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-Trifluoro-1-(5-methyl-1,3-oxazol-2-yl)ethan-1-one is sourced from PubChem (CID 137965662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).