3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine

C13H17FN2O4 — CID 107260647

IUPAC3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine
SMILESCOc1cc(OCC2CCCNC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-19-13-6-12(10(14)5-11(13)16(17)18)20-8-9-3-2-4-15-7-9/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyMMNPYMOXJDRDMH-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.12
Rot. Bonds5

About 3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine

3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine (PubChem CID 107260647) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine.

Molecular Properties

Compound Name3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine
PubChem CID107260647
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine
SMILESCOc1cc(OCC2CCCNC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-19-13-6-12(10(14)5-11(13)16(17)18)20-8-9-3-2-4-15-7-9/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyMMNPYMOXJDRDMH-UHFFFAOYSA-N
XLogP2.12
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.12
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'}

Analyze 3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
3-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethyl]piperidine
CID 114416727
3-[(4-bromo-2-nitrophenoxy)methyl]piperidine
CID 55211128
3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine
CID 115556271
2-[2-(2-fluoro-5-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 107260643
4-methyl-5-nitro-2-(piperidin-3-ylmethoxy)pyridine
CID 79176367
5-methyl-3-nitro-2-(piperidin-3-ylmethoxy)pyridine
CID 66277883
2-methoxy-6-nitro-4-(piperidin-3-ylmethyl)phenol
CID 116987625
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylazepan-4-amine
CID 107260569
3-(4-fluoro-5-methoxy-2-nitrophenoxy)azetidine
CID 63599233
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260460

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine?
The IUPAC name of 3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine (CID 107260647) is 3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine.
What is the SMILES notation for 3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine?
The canonical SMILES for 3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine is COc1cc(OCC2CCCNC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine?
The InChIKey is MMNPYMOXJDRDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-19-13-6-12(10(14)5-11(13)16(17)18)20-8-9-3-2-4-15-7-9/h5-6,9,15H,2-4,7-8H2,1H3.
What are the key properties of 3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine?
3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine has a molecular weight of 284.29 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]piperidine is sourced from PubChem (CID 107260647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).