N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C13H14F3N3O4 — CID 146350646

IUPACN-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCCNC(=O)N(C(=O)CC)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3O4/c1-3-11(20)18(12(21)17-4-2)8-5-6-10(19(22)23)9(7-8)13(14,15)16/h5-7H,3-4H2,1-2H3,(H,17,21)
InChIKeyJSHZKNPZYBTIHT-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.09
Rot. Bonds4

About N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 146350646) has the molecular formula C13H14F3N3O4 and a molecular weight of 333.27 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID146350646
Molecular FormulaC13H14F3N3O4
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC NameN-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCCNC(=O)N(C(=O)CC)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N3O4/c1-3-11(20)18(12(21)17-4-2)8-5-6-10(19(22)23)9(7-8)13(14,15)16/h5-7H,3-4H2,1-2H3,(H,17,21)
InChIKeyJSHZKNPZYBTIHT-UHFFFAOYSA-N
XLogP3.09
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12896998
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 61233656
[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 154212904
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
(2R)-2-ethoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 97349753
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
CID 126600468
(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611
4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
CID 63203076
N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63201804

Frequently Asked Questions

What is the IUPAC name of N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 146350646) is N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CCNC(=O)N(C(=O)CC)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JSHZKNPZYBTIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O4/c1-3-11(20)18(12(21)17-4-2)8-5-6-10(19(22)23)9(7-8)13(14,15)16/h5-7H,3-4H2,1-2H3,(H,17,21).
What are the key properties of N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 333.27 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylcarbamoyl)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 146350646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).