[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate

C15H11F3N2O4 — CID 24527323

IUPAC[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O4/c16-15(17,18)12-4-2-1-3-9(12)8-24-14(21)11-7-10(20(22)23)5-6-13(11)19/h1-7H,8,19H2
InChIKeyAUUPCLMCVJQRJJ-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.55
Rot. Bonds4

About [2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate

[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate (PubChem CID 24527323) has the molecular formula C15H11F3N2O4 and a molecular weight of 340.26 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate
PubChem CID24527323
Molecular FormulaC15H11F3N2O4
Molecular Weight340.26 g/mol
Exact Mass340.07
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C15H11F3N2O4/c16-15(17,18)12-4-2-1-3-9(12)8-24-14(21)11-7-10(20(22)23)5-6-13(11)19/h1-7H,8,19H2
InChIKeyAUUPCLMCVJQRJJ-UHFFFAOYSA-N
XLogP3.55
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 [2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate (CID 24527323) is [2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate is Nc1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate?
The InChIKey is AUUPCLMCVJQRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O4/c16-15(17,18)12-4-2-1-3-9(12)8-24-14(21)11-7-10(20(22)23)5-6-13(11)19/h1-7H,8,19H2.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate?
[2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate has a molecular weight of 340.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 2-amino-5-nitrobenzoate is sourced from PubChem (CID 24527323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).