2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide

C14H13F6NO4S — CID 78544557

IUPAC2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H13F6NO4S/c15-13(16,17)8-3-9(14(18,19)20)5-11(4-8)25-6-12(22)21-10-1-2-26(23,24)7-10/h3-5,10H,1-2,6-7H2,(H,21,22)
InChIKeyBWYYXLYKTRBTFS-UHFFFAOYSA-N
MW405.32 g/mol
LogP2.41
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 78544557) has the molecular formula C14H13F6NO4S and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID78544557
Molecular FormulaC14H13F6NO4S
Molecular Weight405.32 g/mol
Exact Mass405.05
IUPAC Name2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H13F6NO4S/c15-13(16,17)8-3-9(14(18,19)20)5-11(4-8)25-6-12(22)21-10-1-2-26(23,24)7-10/h3-5,10H,1-2,6-7H2,(H,21,22)
InChIKeyBWYYXLYKTRBTFS-UHFFFAOYSA-N
XLogP2.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-fluorophenoxy)acetamide
CID 7834521
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-7-yl]oxyacetamide
CID 52531110
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
N-(1,1-dioxothiolan-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 11947642
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
2-[3-(aminomethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 106485172

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 78544557) is 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is BWYYXLYKTRBTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO4S/c15-13(16,17)8-3-9(14(18,19)20)5-11(4-8)25-6-12(22)21-10-1-2-26(23,24)7-10/h3-5,10H,1-2,6-7H2,(H,21,22).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 405.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenoxy]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 78544557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).