N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide

C12H11F8NO2S — CID 58137469

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

About N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide

N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide (PubChem CID 58137469) has the molecular formula C12H11F8NO2S and a molecular weight of 385.28 g/mol. Its IUPAC name is N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide
PubChem CID58137469
Molecular FormulaC12H11F8NO2S
Molecular Weight385.28 g/mol
Exact Mass385.04
IUPAC NameN-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide
SMILESCCN(C(=O)C(F)(F)F)c1cc(C(C)=O)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C12H11F8NO2S/c1-3-21(11(23)12(13,14)15)9-4-8(7(2)22)5-10(6-9)24(16,17,18,19)20/h4-6H,3H2,1-2H3
InChIKeyPWAAUNSFNXYIGN-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 N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide (CID 58137469) is N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide is CCN(C(=O)C(F)(F)F)c1cc(C(C)=O)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide?
The InChIKey is PWAAUNSFNXYIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F8NO2S/c1-3-21(11(23)12(13,14)15)9-4-8(7(2)22)5-10(6-9)24(16,17,18,19)20/h4-6H,3H2,1-2H3.
What are the key properties of N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide?
N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide 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 N-[3-acetyl-5-(pentafluoro-λ6-sulfanyl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58137469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).