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

C12H13F3N2O2 — CID 154828530

IUPAC4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1C1CCNCC1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-2-10(11(7-9)17(18)19)8-3-5-16-6-4-8/h1-2,7-8,16H,3-6H2
InChIKeyAZHFHOUKWIZKDE-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.08
Rot. Bonds2

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

4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine (PubChem CID 154828530) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
PubChem CID154828530
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1C1CCNCC1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-2-10(11(7-9)17(18)19)8-3-5-16-6-4-8/h1-2,7-8,16H,3-6H2
InChIKeyAZHFHOUKWIZKDE-UHFFFAOYSA-N
XLogP3.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
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

4-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 153492769
4-(2,4-dinitrophenyl)piperidine
CID 15925829
3-bromo-4-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 106695226
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
CID 158564580
1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine
CID 147908509
2-nitro-N-piperidin-3-yl-4-(trifluoromethyl)benzamide;hydrochloride
CID 119428141
2-pyrrolidin-3-yl-5-(trifluoromethyl)aniline
CID 117103696
4-(3-fluoro-4-nitrophenyl)piperidine
CID 83403967
5-[2-nitro-4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60915492
CID 169428335
CID 169428335
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
4-chloro-1-cyclopropyl-2-nitrobenzene
CID 130133348

Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine (CID 154828530) is 4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1C1CCNCC1.
What is the InChIKey of 4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is AZHFHOUKWIZKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)9-1-2-10(11(7-9)17(18)19)8-3-5-16-6-4-8/h1-2,7-8,16H,3-6H2.
What are the key properties of 4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 274.24 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 154828530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).