1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C11H13F3O2S — CID 103206517

IUPAC1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cc(C(=O)CCOCC(F)(F)F)c(C)s1
InChIInChI=1S/C11H13F3O2S/c1-7-5-9(8(2)17-7)10(15)3-4-16-6-11(12,13)14/h5H,3-4,6H2,1-2H3
InChIKeyLYVAIPLFMFBPCD-UHFFFAOYSA-N
MW266.28 g/mol
LogP3.52
Rot. Bonds5

About 1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103206517) has the molecular formula C11H13F3O2S and a molecular weight of 266.28 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103206517
Molecular FormulaC11H13F3O2S
Molecular Weight266.28 g/mol
Exact Mass266.06
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cc(C(=O)CCOCC(F)(F)F)c(C)s1
InChIInChI=1S/C11H13F3O2S/c1-7-5-9(8(2)17-7)10(15)3-4-16-6-11(12,13)14/h5H,3-4,6H2,1-2H3
InChIKeyLYVAIPLFMFBPCD-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylthiophen-3-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799452
1-(2,5-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206752
1-(4-bromo-2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206700
2,5-dimethyl-N-(2,2,2-trifluoroethoxy)thiophene-3-carboxamide
CID 81339728
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206671
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096503
1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206792
1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 113230951
1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103433078
1-(1,6-dimethylindol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206853
2-but-2-enoxy-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 76938323
1-(4-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096171

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103206517) is 1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is Cc1cc(C(=O)CCOCC(F)(F)F)c(C)s1.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is LYVAIPLFMFBPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2S/c1-7-5-9(8(2)17-7)10(15)3-4-16-6-11(12,13)14/h5H,3-4,6H2,1-2H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 266.28 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103206517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).