2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide

C18H16F3N3O6 — CID 122181601

IUPAC2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide
SMILESO=C(N(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C18H16F3N3O6/c19-18(20,21)17(25)22(10-9-13-1-3-14(4-2-13)23(26)27)11-12-30-16-7-5-15(6-8-16)24(28)29/h1-8H,9-12H2
InChIKeyDKNASAFVZPVTRW-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.52
Rot. Bonds9

About 2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide

2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide (PubChem CID 122181601) has the molecular formula C18H16F3N3O6 and a molecular weight of 427.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide
PubChem CID122181601
Molecular FormulaC18H16F3N3O6
Molecular Weight427.34 g/mol
Exact Mass427.10
IUPAC Name2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide
SMILESO=C(N(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C18H16F3N3O6/c19-18(20,21)17(25)22(10-9-13-1-3-14(4-2-13)23(26)27)11-12-30-16-7-5-15(6-8-16)24(28)29/h1-8H,9-12H2
InChIKeyDKNASAFVZPVTRW-UHFFFAOYSA-N
XLogP3.52
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide (CID 122181601) is 2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide is O=C(N(CCOc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
The InChIKey is DKNASAFVZPVTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O6/c19-18(20,21)17(25)22(10-9-13-1-3-14(4-2-13)23(26)27)11-12-30-16-7-5-15(6-8-16)24(28)29/h1-8H,9-12H2.
What are the key properties of 2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide?
2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide has a molecular weight of 427.34 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide is sourced from PubChem (CID 122181601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).