N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide

C17H15F3N2O5 — CID 1250240

IUPACN-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15F3N2O5/c1-3-27-14-7-5-11(17(18,19)20)9-12(14)21-16(23)10-4-6-15(26-2)13(8-10)22(24)25/h4-9H,3H2,1-2H3,(H,21,23)
InChIKeyXINGSAULAAIMJY-UHFFFAOYSA-N
MW384.31 g/mol
LogP4.27
Rot. Bonds6

About N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide

N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 1250240) has the molecular formula C17H15F3N2O5 and a molecular weight of 384.31 g/mol. Its IUPAC name is N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide
PubChem CID1250240
Molecular FormulaC17H15F3N2O5
Molecular Weight384.31 g/mol
Exact Mass384.09
IUPAC NameN-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15F3N2O5/c1-3-27-14-7-5-11(17(18,19)20)9-12(14)21-16(23)10-4-6-15(26-2)13(8-10)22(24)25/h4-9H,3H2,1-2H3,(H,21,23)
InChIKeyXINGSAULAAIMJY-UHFFFAOYSA-N
XLogP4.27
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide (CID 1250240) is N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide is CCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is XINGSAULAAIMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O5/c1-3-27-14-7-5-11(17(18,19)20)9-12(14)21-16(23)10-4-6-15(26-2)13(8-10)22(24)25/h4-9H,3H2,1-2H3,(H,21,23).
What are the key properties of N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide?
N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 384.31 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1250240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).