3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine

C19H19F3N2O2 — CID 151420436

IUPAC3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine
SMILESCC1CC(c2cccc(C(F)(F)F)c2)CN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H19F3N2O2/c1-13-9-15(14-3-2-4-16(10-14)19(20,21)22)12-23(11-13)17-5-7-18(8-6-17)24(25)26/h2-8,10,13,15H,9,11-12H2,1H3
InChIKeyPAKQSTZSONLYNT-UHFFFAOYSA-N
MW364.37 g/mol
LogP5.24
Rot. Bonds3

About 3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine

3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine (PubChem CID 151420436) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine
PubChem CID151420436
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine
SMILESCC1CC(c2cccc(C(F)(F)F)c2)CN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H19F3N2O2/c1-13-9-15(14-3-2-4-16(10-14)19(20,21)22)12-23(11-13)17-5-7-18(8-6-17)24(25)26/h2-8,10,13,15H,9,11-12H2,1H3
InChIKeyPAKQSTZSONLYNT-UHFFFAOYSA-N
XLogP5.24
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.37
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine (CID 151420436) is 3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine is CC1CC(c2cccc(C(F)(F)F)c2)CN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine?
The InChIKey is PAKQSTZSONLYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c1-13-9-15(14-3-2-4-16(10-14)19(20,21)22)12-23(11-13)17-5-7-18(8-6-17)24(25)26/h2-8,10,13,15H,9,11-12H2,1H3.
What are the key properties of 3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine?
3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine has a molecular weight of 364.37 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 151420436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).