1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine

C13H15F3N2O3 — CID 22181168

IUPAC1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine
SMILESCN1CCC(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O3/c1-17-6-4-10(5-7-17)21-12-3-2-9(18(19)20)8-11(12)13(14,15)16/h2-3,8,10H,4-7H2,1H3
InChIKeyXBYVYOUNELVKCX-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.09
Rot. Bonds3

About 1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine

1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine (PubChem CID 22181168) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine.

Molecular Properties

Compound Name1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine
PubChem CID22181168
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine
SMILESCN1CCC(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1
InChIInChI=1S/C13H15F3N2O3/c1-17-6-4-10(5-7-17)21-12-3-2-9(18(19)20)8-11(12)13(14,15)16/h2-3,8,10H,4-7H2,1H3
InChIKeyXBYVYOUNELVKCX-UHFFFAOYSA-N
XLogP3.09
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
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'}

Analyze 1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]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

N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133288024
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
4-(4-chloro-2-nitrophenoxy)-1-methylpiperidine
CID 130270636
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 22249451
1-[[3-(imidazol-1-ylmethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]cyclohexyl]methyl]imidazole
CID 44591435
5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
CID 141196141
(3R)-1-methyl-3-[3-nitro-5-(trifluoromethyl)phenoxy]pyrrolidine
CID 129386591
2-[3-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]-7-nitroquinazoline
CID 163221630
2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)aniline
CID 19627084
N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
CID 54935524
8-methyl-3-(2-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68944112
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine?
The IUPAC name of 1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine (CID 22181168) is 1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine.
What is the SMILES notation for 1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine?
The canonical SMILES for 1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine is CN1CCC(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine?
The InChIKey is XBYVYOUNELVKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-17-6-4-10(5-7-17)21-12-3-2-9(18(19)20)8-11(12)13(14,15)16/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine?
1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine has a molecular weight of 304.27 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]piperidine is sourced from PubChem (CID 22181168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).