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

C13H17F3O2S — CID 103206792

IUPAC1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCOCC(F)(F)F)s1
InChIInChI=1S/C13H17F3O2S/c1-12(2,3)11-5-4-10(19-11)9(17)6-7-18-8-13(14,15)16/h4-5H,6-8H2,1-3H3
InChIKeyDJRFMXNLULHDDS-UHFFFAOYSA-N
MW294.34 g/mol
LogP4.20
Rot. Bonds5

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

1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103206792) has the molecular formula C13H17F3O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103206792
Molecular FormulaC13H17F3O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCOCC(F)(F)F)s1
InChIInChI=1S/C13H17F3O2S/c1-12(2,3)11-5-4-10(19-11)9(17)6-7-18-8-13(14,15)16/h4-5H,6-8H2,1-3H3
InChIKeyDJRFMXNLULHDDS-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103206792) is 1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is CC(C)(C)c1ccc(C(=O)CCOCC(F)(F)F)s1.
What is the InChIKey of 1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is DJRFMXNLULHDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2S/c1-12(2,3)11-5-4-10(19-11)9(17)6-7-18-8-13(14,15)16/h4-5H,6-8H2,1-3H3.
What are the key properties of 1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 294.34 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103206792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).