1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine

C17H17F3N4O4 — CID 2805519

IUPAC1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCCC(Cn2cccc2)C1
InChIInChI=1S/C17H17F3N4O4/c18-17(19,20)13-8-14(23(25)26)16(15(9-13)24(27)28)22-7-3-4-12(11-22)10-21-5-1-2-6-21/h1-2,5-6,8-9,12H,3-4,7,10-11H2
InChIKeyXRVJVOCUGAZYTM-UHFFFAOYSA-N
MW398.34 g/mol
LogP4.24
Rot. Bonds5

About 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine

1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine (PubChem CID 2805519) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine
PubChem CID2805519
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCCC(Cn2cccc2)C1
InChIInChI=1S/C17H17F3N4O4/c18-17(19,20)13-8-14(23(25)26)16(15(9-13)24(27)28)22-7-3-4-12(11-22)10-21-5-1-2-6-21/h1-2,5-6,8-9,12H,3-4,7,10-11H2
InChIKeyXRVJVOCUGAZYTM-UHFFFAOYSA-N
XLogP4.24
TPSA94.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine?
The IUPAC name of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine (CID 2805519) is 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine?
The canonical SMILES for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCCC(Cn2cccc2)C1.
What is the InChIKey of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine?
The InChIKey is XRVJVOCUGAZYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c18-17(19,20)13-8-14(23(25)26)16(15(9-13)24(27)28)22-7-3-4-12(11-22)10-21-5-1-2-6-21/h1-2,5-6,8-9,12H,3-4,7,10-11H2.
What are the key properties of 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine?
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine has a molecular weight of 398.34 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-(pyrrol-1-ylmethyl)piperidine is sourced from PubChem (CID 2805519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).