2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide

C12H11F8NO2S — CID 89283954

IUPAC2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide
SMILESCCC(=O)c1cc(N(C)C(=O)C(F)(F)F)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C12H11F8NO2S/c1-3-10(22)7-4-8(21(2)11(23)12(13,14)15)6-9(5-7)24(16,17,18,19)20/h4-6H,3H2,1-2H3
InChIKeyFCPPQVMENGYJHX-UHFFFAOYSA-N
MW385.28 g/mol
LogP5.46
Rot. Bonds4

About 2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide

2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide (PubChem CID 89283954) has the molecular formula C12H11F8NO2S and a molecular weight of 385.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide
PubChem CID89283954
Molecular FormulaC12H11F8NO2S
Molecular Weight385.28 g/mol
Exact Mass385.04
IUPAC Name2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide
SMILESCCC(=O)c1cc(N(C)C(=O)C(F)(F)F)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C12H11F8NO2S/c1-3-10(22)7-4-8(21(2)11(23)12(13,14)15)6-9(5-7)24(16,17,18,19)20/h4-6H,3H2,1-2H3
InChIKeyFCPPQVMENGYJHX-UHFFFAOYSA-N
XLogP5.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.28
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide (CID 89283954) is 2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide is CCC(=O)c1cc(N(C)C(=O)C(F)(F)F)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide?
The InChIKey is FCPPQVMENGYJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F8NO2S/c1-3-10(22)7-4-8(21(2)11(23)12(13,14)15)6-9(5-7)24(16,17,18,19)20/h4-6H,3H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide?
2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide has a molecular weight of 385.28 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-methyl-N-[3-(pentafluoro-λ6-sulfanyl)-5-propanoylphenyl]acetamide is sourced from PubChem (CID 89283954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).