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

C12H13F3N2O2 — CID 2775751

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)9-4-5-10(11(8-9)17(18)19)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2
InChIKeyZKCJWUWQXSPDEO-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.60
Rot. Bonds2

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

1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine (PubChem CID 2775751) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
PubChem CID2775751
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCC1
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)9-4-5-10(11(8-9)17(18)19)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2
InChIKeyZKCJWUWQXSPDEO-UHFFFAOYSA-N
XLogP3.60
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine (CID 2775751) is 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCCC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is ZKCJWUWQXSPDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)9-4-5-10(11(8-9)17(18)19)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine?
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 274.24 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 2775751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).