N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide

C11H9F6NOS2 — CID 141085999

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide
SMILESCSSCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9F6NOS2/c1-20-21-5-9(19)18-8-3-6(10(12,13)14)2-7(4-8)11(15,16)17/h2-4H,5H2,1H3,(H,18,19)
InChIKeyJLMSEAKTSJPDSH-UHFFFAOYSA-N
MW349.32 g/mol
LogP4.67
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide (PubChem CID 141085999) has the molecular formula C11H9F6NOS2 and a molecular weight of 349.32 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide
PubChem CID141085999
Molecular FormulaC11H9F6NOS2
Molecular Weight349.32 g/mol
Exact Mass349.00
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide
SMILESCSSCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9F6NOS2/c1-20-21-5-9(19)18-8-3-6(10(12,13)14)2-7(4-8)11(15,16)17/h2-4H,5H2,1H3,(H,18,19)
InChIKeyJLMSEAKTSJPDSH-UHFFFAOYSA-N
XLogP4.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethylsulfanyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 84552453
N-[3,5-bis(trifluoromethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3507581
N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide
CID 127504659
N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119672496
2-(4-acetamidophenyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 9207196
3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 127585442
N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33163919
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16586298
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 60620663
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-ethyl-6-oxopyrimidin-1-yl)acetamide
CID 121064355
1-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907297

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide (CID 141085999) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide is CSSCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide?
The InChIKey is JLMSEAKTSJPDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NOS2/c1-20-21-5-9(19)18-8-3-6(10(12,13)14)2-7(4-8)11(15,16)17/h2-4H,5H2,1H3,(H,18,19).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide has a molecular weight of 349.32 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(methyldisulfanyl)acetamide is sourced from PubChem (CID 141085999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).