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

C16H12F4N2O3S — CID 26682778

IUPACN-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C16H12F4N2O3S/c1-9-2-4-12(11(17)6-9)21-15(23)8-26-14-5-3-10(16(18,19)20)7-13(14)22(24)25/h2-7H,8H2,1H3,(H,21,23)
InChIKeyXLVSJQMCQJFTMU-UHFFFAOYSA-N
MW388.34 g/mol
LogP4.79
Rot. Bonds5

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

N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 26682778) has the molecular formula C16H12F4N2O3S and a molecular weight of 388.34 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID26682778
Molecular FormulaC16H12F4N2O3S
Molecular Weight388.34 g/mol
Exact Mass388.05
IUPAC NameN-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C16H12F4N2O3S/c1-9-2-4-12(11(17)6-9)21-15(23)8-26-14-5-3-10(16(18,19)20)7-13(14)22(24)25/h2-7H,8H2,1H3,(H,21,23)
InChIKeyXLVSJQMCQJFTMU-UHFFFAOYSA-N
XLogP4.79
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 60575278
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide
CID 55799136
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-propoxyphenyl)acetamide
CID 30725586
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
N-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 26683495
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55359526
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55661369
2-chloro-4-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]benzamide
CID 55611009

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 26682778) is N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is XLVSJQMCQJFTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2O3S/c1-9-2-4-12(11(17)6-9)21-15(23)8-26-14-5-3-10(16(18,19)20)7-13(14)22(24)25/h2-7H,8H2,1H3,(H,21,23).
What are the key properties of N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 388.34 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 26682778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).