(1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one

C12H11F3N2O3S — CID 165111215

IUPAC(1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one
SMILESCCC(=O)[C@@H](OC)c1ccc(-c2noc(C(F)(F)F)n2)s1
InChIInChI=1S/C12H11F3N2O3S/c1-3-6(18)9(19-2)7-4-5-8(21-7)10-16-11(20-17-10)12(13,14)15/h4-5,9H,3H2,1-2H3/t9-/m1/s1
InChIKeyGDLYPTQFHUAYHA-SECBINFHSA-N
MW320.29 g/mol
LogP3.48
Rot. Bonds5

About (1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one

(1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one (PubChem CID 165111215) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is (1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one.

Molecular Properties

Compound Name(1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one
PubChem CID165111215
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name(1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one
SMILESCCC(=O)[C@@H](OC)c1ccc(-c2noc(C(F)(F)F)n2)s1
InChIInChI=1S/C12H11F3N2O3S/c1-3-6(18)9(19-2)7-4-5-8(21-7)10-16-11(20-17-10)12(13,14)15/h4-5,9H,3H2,1-2H3/t9-/m1/s1
InChIKeyGDLYPTQFHUAYHA-SECBINFHSA-N
XLogP3.48
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-carboxylate
CID 14871952
N,2-dimethoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]propanamide
CID 142423273
N-methoxy-N-[1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]ethyl]cyclopropanecarbothioamide
CID 153354566
2-methyl-N-propan-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]butanamide
CID 142423333
N-methyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]acetamide
CID 142423214
N-methoxy-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]methanesulfonamide
CID 142423341
N'-methyl-N'-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]oxamide
CID 146662686
1-ethyl-3,3-bis(2-methoxyethyl)-1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]urea
CID 142423437
1-[2-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-3-yl]propan-1-one
CID 158800038
2-ethoxy-1-[1-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]pyrazol-4-yl]ethanone
CID 160999689
3-[5-(bromomethyl)thiophen-2-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135318835
N-propan-2-yl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]cyclopropanecarboxamide
CID 142423345

Frequently Asked Questions

What is the IUPAC name of (1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one?
The IUPAC name of (1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one (CID 165111215) is (1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one.
What is the SMILES notation for (1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one?
The canonical SMILES for (1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one is CCC(=O)[C@@H](OC)c1ccc(-c2noc(C(F)(F)F)n2)s1.
What is the InChIKey of (1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one?
The InChIKey is GDLYPTQFHUAYHA-SECBINFHSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c1-3-6(18)9(19-2)7-4-5-8(21-7)10-16-11(20-17-10)12(13,14)15/h4-5,9H,3H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one?
(1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one has a molecular weight of 320.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-methoxy-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butan-2-one is sourced from PubChem (CID 165111215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).