N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C16H13F3N4O5 — CID 8966109

IUPACN-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N4O5/c17-16(18,19)10-4-5-13(14(8-10)23(27)28)20-7-6-15(24)21-11-2-1-3-12(9-11)22(25)26/h1-5,8-9,20H,6-7H2,(H,21,24)
InChIKeyLSIGYAJEPHBZGB-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.96
Rot. Bonds7

About N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 8966109) has the molecular formula C16H13F3N4O5 and a molecular weight of 398.30 g/mol. Its IUPAC name is N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID8966109
Molecular FormulaC16H13F3N4O5
Molecular Weight398.30 g/mol
Exact Mass398.08
IUPAC NameN-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13F3N4O5/c17-16(18,19)10-4-5-13(14(8-10)23(27)28)20-7-6-15(24)21-11-2-1-3-12(9-11)22(25)26/h1-5,8-9,20H,6-7H2,(H,21,24)
InChIKeyLSIGYAJEPHBZGB-UHFFFAOYSA-N
XLogP3.96
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
3-(2-nitro-4-sulfamoylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 24502548
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
N-(3-acetamidophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 2915128
N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
2-[2-nitro-4-(trifluoromethyl)anilino]-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 2916085
N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 46531589
N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 42304424
N-[3-methyl-4-(tetrazol-1-yl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55564173

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 8966109) is N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is LSIGYAJEPHBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O5/c17-16(18,19)10-4-5-13(14(8-10)23(27)28)20-7-6-15(24)21-11-2-1-3-12(9-11)22(25)26/h1-5,8-9,20H,6-7H2,(H,21,24).
What are the key properties of N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 398.30 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 8966109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).