2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane

C7H8F5NO4 — CID 131849618

IUPAC2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane
SMILESCCOC1CC(C(F)(F)F)(C(F)(F)[N+](=O)[O-])O1
InChIInChI=1S/C7H8F5NO4/c1-2-16-4-3-5(17-4,6(8,9)10)7(11,12)13(14)15/h4H,2-3H2,1H3
InChIKeyUKIVTQADSOYNOY-UHFFFAOYSA-N
MW265.13 g/mol
LogP1.94
Rot. Bonds4

About 2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane

2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane (PubChem CID 131849618) has the molecular formula C7H8F5NO4 and a molecular weight of 265.13 g/mol. Its IUPAC name is 2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane.

Molecular Properties

Compound Name2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane
PubChem CID131849618
Molecular FormulaC7H8F5NO4
Molecular Weight265.13 g/mol
Exact Mass265.04
IUPAC Name2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane
SMILESCCOC1CC(C(F)(F)F)(C(F)(F)[N+](=O)[O-])O1
InChIInChI=1S/C7H8F5NO4/c1-2-16-4-3-5(17-4,6(8,9)10)7(11,12)13(14)15/h4H,2-3H2,1H3
InChIKeyUKIVTQADSOYNOY-UHFFFAOYSA-N
XLogP1.94
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.13
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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 2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane?
The IUPAC name of 2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane (CID 131849618) is 2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane.
What is the SMILES notation for 2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane?
The canonical SMILES for 2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane is CCOC1CC(C(F)(F)F)(C(F)(F)[N+](=O)[O-])O1.
What is the InChIKey of 2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane?
The InChIKey is UKIVTQADSOYNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5NO4/c1-2-16-4-3-5(17-4,6(8,9)10)7(11,12)13(14)15/h4H,2-3H2,1H3.
What are the key properties of 2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane?
2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane has a molecular weight of 265.13 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(nitro)methyl]-4-ethoxy-2-(trifluoromethyl)oxetane is sourced from PubChem (CID 131849618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).