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

C17H15F3N4O4 — CID 2915128

IUPACN-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15F3N4O4/c1-10(25)22-12-3-2-4-13(8-12)23-16(26)9-21-14-6-5-11(17(18,19)20)7-15(14)24(27)28/h2-8,21H,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyOYKUOIKHYUYXQT-UHFFFAOYSA-N
MW396.33 g/mol
LogP3.62
Rot. Bonds6

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

N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide (PubChem CID 2915128) has the molecular formula C17H15F3N4O4 and a molecular weight of 396.33 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
PubChem CID2915128
Molecular FormulaC17H15F3N4O4
Molecular Weight396.33 g/mol
Exact Mass396.10
IUPAC NameN-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15F3N4O4/c1-10(25)22-12-3-2-4-13(8-12)23-16(26)9-21-14-6-5-11(17(18,19)20)7-15(14)24(27)28/h2-8,21H,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyOYKUOIKHYUYXQT-UHFFFAOYSA-N
XLogP3.62
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 53.62
H-Bond Donors ≤ 53
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

2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 2916085
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-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
N-[4-[2-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 29409622
2-[4-acetamido-2-(trifluoromethyl)anilino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 37175471
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide (CID 2915128) is N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide is CC(=O)Nc1cccc(NC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
The InChIKey is OYKUOIKHYUYXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4/c1-10(25)22-12-3-2-4-13(8-12)23-16(26)9-21-14-6-5-11(17(18,19)20)7-15(14)24(27)28/h2-8,21H,9H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide has a molecular weight of 396.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 2915128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).