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

C13H15F3N2O2 — CID 26597740

IUPAC4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
SMILESCC1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15F3N2O2/c1-9-4-6-17(7-5-9)11-3-2-10(13(14,15)16)8-12(11)18(19)20/h2-3,8-9H,4-7H2,1H3
InChIKeyJIKFZZJFHJXBMV-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.85
Rot. Bonds2

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

4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine (PubChem CID 26597740) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
PubChem CID26597740
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC Name4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
SMILESCC1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H15F3N2O2/c1-9-4-6-17(7-5-9)11-3-2-10(13(14,15)16)8-12(11)18(19)20/h2-3,8-9H,4-7H2,1H3
InChIKeyJIKFZZJFHJXBMV-UHFFFAOYSA-N
XLogP3.85
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
N-(4-methylcyclohexyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43000187
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium
CID 7069039
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
N,N-diethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 78777254
N-cyclohexyl-N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55334595
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
2-[methyl-[1-[2-nitro-4-(trifluoromethyl)phenyl]azepan-4-yl]amino]acetic acid
CID 122062406

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine (CID 26597740) is 4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine is CC1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is JIKFZZJFHJXBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-9-4-6-17(7-5-9)11-3-2-10(13(14,15)16)8-12(11)18(19)20/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 288.27 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 26597740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).