[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate

C17H16F3N3O7 — CID 2799181

IUPAC[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate
SMILESCC(C)(CCOC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16F3N3O7/c1-16(2,7-8-29-15(24)13-5-6-14(30-13)23(27)28)21-11-4-3-10(17(18,19)20)9-12(11)22(25)26/h3-6,9,21H,7-8H2,1-2H3
InChIKeyWBTUKOWJKCEWRR-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.55
Rot. Bonds8

About [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate

[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate (PubChem CID 2799181) has the molecular formula C17H16F3N3O7 and a molecular weight of 431.32 g/mol. Its IUPAC name is [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate
PubChem CID2799181
Molecular FormulaC17H16F3N3O7
Molecular Weight431.32 g/mol
Exact Mass431.09
IUPAC Name[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate
SMILESCC(C)(CCOC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16F3N3O7/c1-16(2,7-8-29-15(24)13-5-6-14(30-13)23(27)28)21-11-4-3-10(17(18,19)20)9-12(11)22(25)26/h3-6,9,21H,7-8H2,1-2H3
InChIKeyWBTUKOWJKCEWRR-UHFFFAOYSA-N
XLogP4.55
TPSA137.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate
CID 2799180
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880
3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butan-1-ol
CID 2799177
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 5-nitrofuran-2-carboxylate
CID 4851597
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 79790662
(3-amino-3-oxopropyl) 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 18284930
N-cyclopropyl-2-[2-nitro-4-(trifluoromethyl)anilino]acetamide
CID 43397740
N-[2-methyl-5-(trifluoromethyl)phenyl]-5-nitrofuran-2-carboxamide
CID 145293615
[3-(5-nitrofuran-2-carbonyl)oxy-2-oxopropyl] 5-nitrofuran-2-carboxylate
CID 2406638
octyl 5-nitrofuran-2-carboxylate
CID 5106395
N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline
CID 2943128

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate (CID 2799181) is [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate is CC(C)(CCOC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate?
The InChIKey is WBTUKOWJKCEWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O7/c1-16(2,7-8-29-15(24)13-5-6-14(30-13)23(27)28)21-11-4-3-10(17(18,19)20)9-12(11)22(25)26/h3-6,9,21H,7-8H2,1-2H3.
What are the key properties of [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate?
[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate has a molecular weight of 431.32 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2799181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).