4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide

C15H10F4N2O4 — CID 1004879

IUPAC4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILESO=C(Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C15H10F4N2O4/c16-10-3-1-9(2-4-10)14(22)20-11-5-12(21(23)24)7-13(6-11)25-8-15(17,18)19/h1-7H,8H2,(H,20,22)
InChIKeyUZKNUCXOAMGGFS-UHFFFAOYSA-N
MW358.25 g/mol
LogP3.93
Rot. Bonds5

About 4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide

4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide (PubChem CID 1004879) has the molecular formula C15H10F4N2O4 and a molecular weight of 358.25 g/mol. Its IUPAC name is 4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide
PubChem CID1004879
Molecular FormulaC15H10F4N2O4
Molecular Weight358.25 g/mol
Exact Mass358.06
IUPAC Name4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide
SMILESO=C(Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C15H10F4N2O4/c16-10-3-1-9(2-4-10)14(22)20-11-5-12(21(23)24)7-13(6-11)25-8-15(17,18)19/h1-7H,8H2,(H,20,22)
InChIKeyUZKNUCXOAMGGFS-UHFFFAOYSA-N
XLogP3.93
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide (CID 1004879) is 4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide is O=C(Nc1cc(OCC(F)(F)F)cc([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide?
The InChIKey is UZKNUCXOAMGGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2O4/c16-10-3-1-9(2-4-10)14(22)20-11-5-12(21(23)24)7-13(6-11)25-8-15(17,18)19/h1-7H,8H2,(H,20,22).
What are the key properties of 4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide?
4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide has a molecular weight of 358.25 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]benzamide is sourced from PubChem (CID 1004879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).