3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide

C17H14F3N3O6 — CID 58357512

IUPAC3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide
SMILESO=C(NCCOCc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N3O6/c18-17(19,20)13-3-1-2-11(6-13)10-29-5-4-21-16(24)12-7-14(22(25)26)9-15(8-12)23(27)28/h1-3,6-9H,4-5,10H2,(H,21,24)
InChIKeyKDYPSGWHQGYSHH-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.47
Rot. Bonds8

About 3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide

3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide (PubChem CID 58357512) has the molecular formula C17H14F3N3O6 and a molecular weight of 413.31 g/mol. Its IUPAC name is 3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide
PubChem CID58357512
Molecular FormulaC17H14F3N3O6
Molecular Weight413.31 g/mol
Exact Mass413.08
IUPAC Name3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide
SMILESO=C(NCCOCc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14F3N3O6/c18-17(19,20)13-3-1-2-11(6-13)10-29-5-4-21-16(24)12-7-14(22(25)26)9-15(8-12)23(27)28/h1-3,6-9H,4-5,10H2,(H,21,24)
InChIKeyKDYPSGWHQGYSHH-UHFFFAOYSA-N
XLogP3.47
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide (CID 58357512) is 3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide is O=C(NCCOCc1cccc(C(F)(F)F)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide?
The InChIKey is KDYPSGWHQGYSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O6/c18-17(19,20)13-3-1-2-11(6-13)10-29-5-4-21-16(24)12-7-14(22(25)26)9-15(8-12)23(27)28/h1-3,6-9H,4-5,10H2,(H,21,24).
What are the key properties of 3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide?
3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide has a molecular weight of 413.31 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]benzamide is sourced from PubChem (CID 58357512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).