4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate

C11H9F3N3O6- — CID 4738133

IUPAC4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
SMILESO=C([O-])CCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O6/c12-11(13,14)6-4-7(16(20)21)10(8(5-6)17(22)23)15-3-1-2-9(18)19/h4-5,15H,1-3H2,(H,18,19)/p-1
InChIKeyZBQGZSQEIRVUIW-UHFFFAOYSA-M
MW336.20 g/mol
LogP1.46
Rot. Bonds7

About 4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate

4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate (PubChem CID 4738133) has the molecular formula C11H9F3N3O6- and a molecular weight of 336.20 g/mol. Its IUPAC name is 4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Name4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
PubChem CID4738133
Molecular FormulaC11H9F3N3O6-
Molecular Weight336.20 g/mol
Exact Mass336.04
IUPAC Name4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
SMILESO=C([O-])CCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10F3N3O6/c12-11(13,14)6-4-7(16(20)21)10(8(5-6)17(22)23)15-3-1-2-9(18)19/h4-5,15H,1-3H2,(H,18,19)/p-1
InChIKeyZBQGZSQEIRVUIW-UHFFFAOYSA-M
XLogP1.46
TPSA138.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
N-(3-imidazol-1-ylpropyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2804808
4-(3-amino-4-nitroanilino)butanoate
CID 5276888
4-[[2,6-dinitro-4-(trifluoromethyl)anilino]methyl]oxane-4-carboxamide
CID 133430613
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline
CID 9012399
sodium 2-[3-nitro-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 139026452
2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
CID 168594137
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
2-[3-[2,6-dinitro-4-(trifluoromethyl)phenyl]propylamino]ethanol
CID 53423501
2-[2,6-dinitro-4-(trifluoromethyl)anilino]-N-methylpropanamide
CID 154362237
1-(2-chloro-4-nitroanilino)-3-[2,6-dinitro-4-(trifluoromethyl)anilino]propan-2-ol
CID 3119339

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate?
The IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate (CID 4738133) is 4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for 4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for 4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate is O=C([O-])CCCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate?
The InChIKey is ZBQGZSQEIRVUIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10F3N3O6/c12-11(13,14)6-4-7(16(20)21)10(8(5-6)17(22)23)15-3-1-2-9(18)19/h4-5,15H,1-3H2,(H,18,19)/p-1.
What are the key properties of 4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate?
4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate has a molecular weight of 336.20 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 4738133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).