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

C16H12F3N3O6 — CID 14786041

IUPAC2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12F3N3O6/c1-15(24,9-2-5-11(6-3-9)21(25)26)14(23)20-10-4-7-13(22(27)28)12(8-10)16(17,18)19/h2-8,24H,1H3,(H,20,23)
InChIKeyALQKIFUMTRMSEL-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.37
Rot. Bonds5

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

2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 14786041) has the molecular formula C16H12F3N3O6 and a molecular weight of 399.28 g/mol. Its IUPAC name is 2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID14786041
Molecular FormulaC16H12F3N3O6
Molecular Weight399.28 g/mol
Exact Mass399.07
IUPAC Name2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12F3N3O6/c1-15(24,9-2-5-11(6-3-9)21(25)26)14(23)20-10-4-7-13(22(27)28)12(8-10)16(17,18)19/h2-8,24H,1H3,(H,20,23)
InChIKeyALQKIFUMTRMSEL-UHFFFAOYSA-N
XLogP3.37
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 14786041) is 2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CC(O)(C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ALQKIFUMTRMSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O6/c1-15(24,9-2-5-11(6-3-9)21(25)26)14(23)20-10-4-7-13(22(27)28)12(8-10)16(17,18)19/h2-8,24H,1H3,(H,20,23).
What are the key properties of 2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 399.28 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(4-nitrophenyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 14786041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).