3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one

C9H6F6OS — CID 103309355

IUPAC3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one
SMILESCc1ccc(C(=O)C(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C9H6F6OS/c1-4-2-3-5(17-4)6(16)7(8(10,11)12)9(13,14)15/h2-3,7H,1H3
InChIKeySGWUWGRFHGNWPK-UHFFFAOYSA-N
MW276.20 g/mol
LogP3.98
Rot. Bonds2

About 3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one

3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one (PubChem CID 103309355) has the molecular formula C9H6F6OS and a molecular weight of 276.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one
PubChem CID103309355
Molecular FormulaC9H6F6OS
Molecular Weight276.20 g/mol
Exact Mass276.00
IUPAC Name3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one
SMILESCc1ccc(C(=O)C(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C9H6F6OS/c1-4-2-3-5(17-4)6(16)7(8(10,11)12)9(13,14)15/h2-3,7H,1H3
InChIKeySGWUWGRFHGNWPK-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one (CID 103309355) is 3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one is Cc1ccc(C(=O)C(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of 3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one?
The InChIKey is SGWUWGRFHGNWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6OS/c1-4-2-3-5(17-4)6(16)7(8(10,11)12)9(13,14)15/h2-3,7H,1H3.
What are the key properties of 3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one?
3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one has a molecular weight of 276.20 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(5-methylthiophen-2-yl)-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103309355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).