2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide

C14H13F6NO5S — CID 58240427

IUPAC2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide
SMILESO=C(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F6NO5S/c15-13(16,17)11(22)21(27(23,24)14(18,19)20)7-6-12(25-8-9-26-12)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyOHGFPIWEHQWZSD-UHFFFAOYSA-N
MW421.32 g/mol
LogP2.52
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide

2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 58240427) has the molecular formula C14H13F6NO5S and a molecular weight of 421.32 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide
PubChem CID58240427
Molecular FormulaC14H13F6NO5S
Molecular Weight421.32 g/mol
Exact Mass421.04
IUPAC Name2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide
SMILESO=C(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F6NO5S/c15-13(16,17)11(22)21(27(23,24)14(18,19)20)7-6-12(25-8-9-26-12)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyOHGFPIWEHQWZSD-UHFFFAOYSA-N
XLogP2.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide (CID 58240427) is 2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide is O=C(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is OHGFPIWEHQWZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO5S/c15-13(16,17)11(22)21(27(23,24)14(18,19)20)7-6-12(25-8-9-26-12)10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide?
2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 421.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 58240427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).