N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C18H14F6N2O4S — CID 60575278

IUPACN-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OCC(F)(F)F)c1
InChIInChI=1S/C18H14F6N2O4S/c1-10-2-4-12(14(6-10)30-9-17(19,20)21)25-16(27)8-31-15-5-3-11(18(22,23)24)7-13(15)26(28)29/h2-7H,8-9H2,1H3,(H,25,27)
InChIKeyRJEKMMWBEYYYFG-UHFFFAOYSA-N
MW468.38 g/mol
LogP5.59
Rot. Bonds7

About N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 60575278) has the molecular formula C18H14F6N2O4S and a molecular weight of 468.38 g/mol. Its IUPAC name is N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID60575278
Molecular FormulaC18H14F6N2O4S
Molecular Weight468.38 g/mol
Exact Mass468.06
IUPAC NameN-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OCC(F)(F)F)c1
InChIInChI=1S/C18H14F6N2O4S/c1-10-2-4-12(14(6-10)30-9-17(19,20)21)25-16(27)8-31-15-5-3-11(18(22,23)24)7-13(15)26(28)29/h2-7H,8-9H2,1H3,(H,25,27)
InChIKeyRJEKMMWBEYYYFG-UHFFFAOYSA-N
XLogP5.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-propoxyphenyl)acetamide
CID 30725586
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide
CID 55799136
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55661369
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
4-amino-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 119302270
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 9454453
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55359526

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 60575278) is N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OCC(F)(F)F)c1.
What is the InChIKey of N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is RJEKMMWBEYYYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N2O4S/c1-10-2-4-12(14(6-10)30-9-17(19,20)21)25-16(27)8-31-15-5-3-11(18(22,23)24)7-13(15)26(28)29/h2-7H,8-9H2,1H3,(H,25,27).
What are the key properties of N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 468.38 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 60575278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).