3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide

C16H9F7N2O4 — CID 634653

IUPAC3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide
SMILESO=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H9F7N2O4/c17-8-1-3-11(4-2-8)29-12-6-9(5-10(7-12)25(27)28)24-14(26)13(15(18,19)20)16(21,22)23/h1-7,13H,(H,24,26)
InChIKeyPSYIUHNJCRERPB-UHFFFAOYSA-N
MW426.24 g/mol
LogP5.21
Rot. Bonds5

About 3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide

3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide (PubChem CID 634653) has the molecular formula C16H9F7N2O4 and a molecular weight of 426.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide
PubChem CID634653
Molecular FormulaC16H9F7N2O4
Molecular Weight426.24 g/mol
Exact Mass426.05
IUPAC Name3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide
SMILESO=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H9F7N2O4/c17-8-1-3-11(4-2-8)29-12-6-9(5-10(7-12)25(27)28)24-14(26)13(15(18,19)20)16(21,22)23/h1-7,13H,(H,24,26)
InChIKeyPSYIUHNJCRERPB-UHFFFAOYSA-N
XLogP5.21
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.24
LogP ≤ 55.21
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 3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide (CID 634653) is 3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide is O=C(Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide?
The InChIKey is PSYIUHNJCRERPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F7N2O4/c17-8-1-3-11(4-2-8)29-12-6-9(5-10(7-12)25(27)28)24-14(26)13(15(18,19)20)16(21,22)23/h1-7,13H,(H,24,26).
What are the key properties of 3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide?
3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide has a molecular weight of 426.24 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 634653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).