3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol

C11H12F3N3O3 — CID 106750079

IUPAC3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol
SMILESCCC1(O)CN(c2cc(C(F)(F)F)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12F3N3O3/c1-2-10(18)5-16(6-10)7-3-9(11(12,13)14)15-4-8(7)17(19)20/h3-4,18H,2,5-6H2,1H3
InChIKeyCWBIBWHAPJSZAH-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.97
Rot. Bonds3

About 3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol

3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol (PubChem CID 106750079) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol.

Molecular Properties

Compound Name3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol
PubChem CID106750079
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol
SMILESCCC1(O)CN(c2cc(C(F)(F)F)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C11H12F3N3O3/c1-2-10(18)5-16(6-10)7-3-9(11(12,13)14)15-4-8(7)17(19)20/h3-4,18H,2,5-6H2,1H3
InChIKeyCWBIBWHAPJSZAH-UHFFFAOYSA-N
XLogP1.97
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol?
The IUPAC name of 3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol (CID 106750079) is 3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol.
What is the SMILES notation for 3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol?
The canonical SMILES for 3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol is CCC1(O)CN(c2cc(C(F)(F)F)ncc2[N+](=O)[O-])C1.
What is the InChIKey of 3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol?
The InChIKey is CWBIBWHAPJSZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-2-10(18)5-16(6-10)7-3-9(11(12,13)14)15-4-8(7)17(19)20/h3-4,18H,2,5-6H2,1H3.
What are the key properties of 3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol?
3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol has a molecular weight of 291.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]azetidin-3-ol is sourced from PubChem (CID 106750079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).