4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide

C14H15F3N4O6 — CID 133430613

IUPAC4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C14H15F3N4O6/c15-14(16,17)8-5-9(20(23)24)11(10(6-8)21(25)26)19-7-13(12(18)22)1-3-27-4-2-13/h5-6,19H,1-4,7H2,(H2,18,22)
InChIKeyRZVZZWZWDJJYAC-UHFFFAOYSA-N
MW392.29 g/mol
LogP2.22
Rot. Bonds6

About 4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide

4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide (PubChem CID 133430613) has the molecular formula C14H15F3N4O6 and a molecular weight of 392.29 g/mol. Its IUPAC name is 4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide
PubChem CID133430613
Molecular FormulaC14H15F3N4O6
Molecular Weight392.29 g/mol
Exact Mass392.09
IUPAC Name4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide
SMILESNC(=O)C1(CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C14H15F3N4O6/c15-14(16,17)8-5-9(20(23)24)11(10(6-8)21(25)26)19-7-13(12(18)22)1-3-27-4-2-13/h5-6,19H,1-4,7H2,(H2,18,22)
InChIKeyRZVZZWZWDJJYAC-UHFFFAOYSA-N
XLogP2.22
TPSA150.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-[(2-methylpropan-2-yl)oxy]-4-nitroanilino]methyl]oxane-4-carboxamide
CID 133430675
4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
CID 4738133
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133405796
N'-[2-nitro-4-(trifluoromethyl)phenyl]oxane-4-carbohydrazide
CID 51192645
4-(fluoromethyl)oxane-4-carboxamide
CID 122714179
4-[[(3-cyano-6-fluoro-8-methylquinolin-4-yl)amino]methyl]oxane-4-carboxamide
CID 133430686
4-[[(6-methylpyrimidin-4-yl)amino]methyl]oxane-4-carboxamide
CID 133314301
2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide
CID 154362237
4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide
CID 122138597
4-[[[6-(4-fluorophenyl)pyridazin-3-yl]amino]methyl]oxane-4-carboxamide
CID 133314297
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide?
The IUPAC name of 4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide (CID 133430613) is 4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide?
The canonical SMILES for 4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide is NC(=O)C1(CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CCOCC1.
What is the InChIKey of 4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide?
The InChIKey is RZVZZWZWDJJYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O6/c15-14(16,17)8-5-9(20(23)24)11(10(6-8)21(25)26)19-7-13(12(18)22)1-3-27-4-2-13/h5-6,19H,1-4,7H2,(H2,18,22).
What are the key properties of 4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide?
4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide has a molecular weight of 392.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide is sourced from PubChem (CID 133430613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).