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

C18H17F3N2O3 — CID 58007616

IUPAC1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine
SMILESO=[N+]([O-])c1ccc(N2CCCCC2)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C18H17F3N2O3/c19-18(20,21)26-15-7-4-13(5-8-15)16-12-14(23(24)25)6-9-17(16)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2
InChIKeyXKGVRAZKQBXTBC-UHFFFAOYSA-N
MW366.34 g/mol
LogP5.15
Rot. Bonds4

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

1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine (PubChem CID 58007616) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine.

Molecular Properties

Compound Name1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine
PubChem CID58007616
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Name1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine
SMILESO=[N+]([O-])c1ccc(N2CCCCC2)c(-c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C18H17F3N2O3/c19-18(20,21)26-15-7-4-13(5-8-15)16-12-14(23(24)25)6-9-17(16)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2
InChIKeyXKGVRAZKQBXTBC-UHFFFAOYSA-N
XLogP5.15
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine?
The IUPAC name of 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine (CID 58007616) is 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine.
What is the SMILES notation for 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine?
The canonical SMILES for 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine is O=[N+]([O-])c1ccc(N2CCCCC2)c(-c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine?
The InChIKey is XKGVRAZKQBXTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c19-18(20,21)26-15-7-4-13(5-8-15)16-12-14(23(24)25)6-9-17(16)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2.
What are the key properties of 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine?
1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine has a molecular weight of 366.34 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidine is sourced from PubChem (CID 58007616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).