2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide

C16H11F6N3O3S — CID 2916085

IUPAC2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C16H11F6N3O3S/c17-15(18,19)9-4-5-12(13(6-9)25(27)28)23-8-14(26)24-10-2-1-3-11(7-10)29-16(20,21)22/h1-7,23H,8H2,(H,24,26)
InChIKeyAKOZOGDSRGXCJO-UHFFFAOYSA-N
MW439.34 g/mol
LogP5.28
Rot. Bonds6

About 2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide

2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide (PubChem CID 2916085) has the molecular formula C16H11F6N3O3S and a molecular weight of 439.34 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
PubChem CID2916085
Molecular FormulaC16H11F6N3O3S
Molecular Weight439.34 g/mol
Exact Mass439.04
IUPAC Name2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
SMILESO=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C16H11F6N3O3S/c17-15(18,19)9-4-5-12(13(6-9)25(27)28)23-8-14(26)24-10-2-1-3-11(7-10)29-16(20,21)22/h1-7,23H,8H2,(H,24,26)
InChIKeyAKOZOGDSRGXCJO-UHFFFAOYSA-N
XLogP5.28
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.34
LogP ≤ 55.28
H-Bond Donors ≤ 52
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-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
2-[2-nitro-4-(trifluoromethyl)anilino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4884990
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
2-(2,4-dinitrophenyl)sulfinyl-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 21206312
3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 24502548
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
N-(3-nitrophenyl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
CID 17494582

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide (CID 2916085) is 2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide is O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
The InChIKey is AKOZOGDSRGXCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6N3O3S/c17-15(18,19)9-4-5-12(13(6-9)25(27)28)23-8-14(26)24-10-2-1-3-11(7-10)29-16(20,21)22/h1-7,23H,8H2,(H,24,26).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide?
2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide has a molecular weight of 439.34 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 2916085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).