[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate

C13H15F3N2O4 — CID 18509880

IUPAC[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
SMILESCC(=O)OCC(C)(C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O4/c1-8(19)22-7-12(2,3)17-10-5-4-9(13(14,15)16)6-11(10)18(20)21/h4-6,17H,7H2,1-3H3
InChIKeySACNGWSSKGTVCA-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.37
Rot. Bonds5

About [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate

[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate (PubChem CID 18509880) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate.

Molecular Properties

Compound Name[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
PubChem CID18509880
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
SMILESCC(=O)OCC(C)(C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O4/c1-8(19)22-7-12(2,3)17-10-5-4-9(13(14,15)16)6-11(10)18(20)21/h4-6,17H,7H2,1-3H3
InChIKeySACNGWSSKGTVCA-UHFFFAOYSA-N
XLogP3.37
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]butan-1-ol
CID 2799177
[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate
CID 139892263
[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 5-nitrofuran-2-carboxylate
CID 2799181
2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 79790662
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline
CID 2943128
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
[3-methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate
CID 2799180
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate?
The IUPAC name of [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate (CID 18509880) is [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate.
What is the SMILES notation for [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate?
The canonical SMILES for [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate is CC(=O)OCC(C)(C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate?
The InChIKey is SACNGWSSKGTVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-8(19)22-7-12(2,3)17-10-5-4-9(13(14,15)16)6-11(10)18(20)21/h4-6,17H,7H2,1-3H3.
What are the key properties of [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate?
[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate has a molecular weight of 320.27 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate is sourced from PubChem (CID 18509880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).