N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C15H19F3N2O3S — CID 55342281

IUPACN-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCCCCCCNC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19F3N2O3S/c1-2-3-4-5-8-19-14(21)10-24-13-7-6-11(15(16,17)18)9-12(13)20(22)23/h6-7,9H,2-5,8,10H2,1H3,(H,19,21)
InChIKeyMZLMBCCQMNIPEC-UHFFFAOYSA-N
MW364.39 g/mol
LogP4.40
Rot. Bonds9

About N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 55342281) has the molecular formula C15H19F3N2O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID55342281
Molecular FormulaC15H19F3N2O3S
Molecular Weight364.39 g/mol
Exact Mass364.11
IUPAC NameN-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCCCCCCNC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19F3N2O3S/c1-2-3-4-5-8-19-14(21)10-24-13-7-6-11(15(16,17)18)9-12(13)20(22)23/h6-7,9H,2-5,8,10H2,1H3,(H,19,21)
InChIKeyMZLMBCCQMNIPEC-UHFFFAOYSA-N
XLogP4.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 30474620
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 24644483
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 35864916
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 24644984
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-propoxyphenyl)acetamide
CID 30725586
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 55342281) is N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is CCCCCCNC(=O)CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is MZLMBCCQMNIPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3S/c1-2-3-4-5-8-19-14(21)10-24-13-7-6-11(15(16,17)18)9-12(13)20(22)23/h6-7,9H,2-5,8,10H2,1H3,(H,19,21).
What are the key properties of N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 364.39 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 55342281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).