N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide

C13H16F3N3O3 — CID 2915135

IUPACN,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
SMILESCCN(CC)C(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N3O3/c1-3-18(4-2)12(20)8-17-10-6-5-9(13(14,15)16)7-11(10)19(21)22/h5-7,17H,3-4,8H2,1-2H3
InChIKeyZRNZSBMOAKQERZ-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.89
Rot. Bonds6

About N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide

N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide (PubChem CID 2915135) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
PubChem CID2915135
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC NameN,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
SMILESCCN(CC)C(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16F3N3O3/c1-3-18(4-2)12(20)8-17-10-6-5-9(13(14,15)16)7-11(10)19(21)22/h5-7,17H,3-4,8H2,1-2H3
InChIKeyZRNZSBMOAKQERZ-UHFFFAOYSA-N
XLogP2.89
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide (CID 2915135) is N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide is CCN(CC)C(=O)CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
The InChIKey is ZRNZSBMOAKQERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-3-18(4-2)12(20)8-17-10-6-5-9(13(14,15)16)7-11(10)19(21)22/h5-7,17H,3-4,8H2,1-2H3.
What are the key properties of N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide?
N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide has a molecular weight of 319.28 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 2915135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).