N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide

C18H15F3N2O5 — CID 78873840

IUPACN-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(OCC(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C18H15F3N2O5/c1-11(28-10-18(19,20)21)17(25)22-15-8-7-13(23(26)27)9-14(15)16(24)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,22,25)
InChIKeyYXCRREADDPLMBN-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.73
Rot. Bonds7

About N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide

N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 78873840) has the molecular formula C18H15F3N2O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
PubChem CID78873840
Molecular FormulaC18H15F3N2O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC NameN-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(OCC(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C18H15F3N2O5/c1-11(28-10-18(19,20)21)17(25)22-15-8-7-13(23(26)27)9-14(15)16(24)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,22,25)
InChIKeyYXCRREADDPLMBN-UHFFFAOYSA-N
XLogP3.73
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.73
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-benzoyl-4-nitrophenyl)-2,2-dichloroacetamide
CID 154108561
(2R)-N-(3-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38925963
N-(2-benzoyl-4-nitrophenyl)-2,2-diphenylacetamide
CID 11026488
ethyl 5-phenyl-2-[[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]benzoate
CID 52503176
5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726
N-(2-carbamothioylphenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 43105337
methyl 2-(2-benzoyl-4-nitrophenyl)acetate
CID 58437932
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
2-(4-benzoylphenoxy)-N-(2-chloro-5-nitrophenyl)propanamide
CID 18107823
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752168
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide (CID 78873840) is N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide is CC(OCC(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is YXCRREADDPLMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5/c1-11(28-10-18(19,20)21)17(25)22-15-8-7-13(23(26)27)9-14(15)16(24)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,22,25).
What are the key properties of N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide?
N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 396.32 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 78873840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).