4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine

C13H15F3N2O3 — CID 18474295

IUPAC4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESO=[N+]([O-])c1cc(OCC2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)10-5-11(18(19)20)7-12(6-10)21-8-9-1-3-17-4-2-9/h5-7,9,17H,1-4,8H2
InChIKeyXZCHJAHWZMCQGE-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.99
Rot. Bonds4

About 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine

4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine (PubChem CID 18474295) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine.

Molecular Properties

Compound Name4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine
PubChem CID18474295
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine
SMILESO=[N+]([O-])c1cc(OCC2CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)10-5-11(18(19)20)7-12(6-10)21-8-9-1-3-17-4-2-9/h5-7,9,17H,1-4,8H2
InChIKeyXZCHJAHWZMCQGE-UHFFFAOYSA-N
XLogP2.99
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.99
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 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine?
The IUPAC name of 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine (CID 18474295) is 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine.
What is the SMILES notation for 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine?
The canonical SMILES for 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine is O=[N+]([O-])c1cc(OCC2CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine?
The InChIKey is XZCHJAHWZMCQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)10-5-11(18(19)20)7-12(6-10)21-8-9-1-3-17-4-2-9/h5-7,9,17H,1-4,8H2.
What are the key properties of 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine?
4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine has a molecular weight of 304.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-nitro-5-(trifluoromethyl)phenoxy]methyl]piperidine is sourced from PubChem (CID 18474295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).