octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C22H30F3NO3 — CID 91726478

IUPACoctyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H30F3NO3/c1-2-3-4-5-6-9-16-29-21(28)17-12-14-26(15-13-17)20(27)18-10-7-8-11-19(18)22(23,24)25/h7-8,10-11,17H,2-6,9,12-16H2,1H3
InChIKeyWHHBFTLXQNBYDW-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.46
Rot. Bonds9

About octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91726478) has the molecular formula C22H30F3NO3 and a molecular weight of 413.48 g/mol. Its IUPAC name is octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameoctyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91726478
Molecular FormulaC22H30F3NO3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Nameoctyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H30F3NO3/c1-2-3-4-5-6-9-16-29-21(28)17-12-14-26(15-13-17)20(27)18-10-7-8-11-19(18)22(23,24)25/h7-8,10-11,17H,2-6,9,12-16H2,1H3
InChIKeyWHHBFTLXQNBYDW-UHFFFAOYSA-N
XLogP5.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91726478) is octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is WHHBFTLXQNBYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO3/c1-2-3-4-5-6-9-16-29-21(28)17-12-14-26(15-13-17)20(27)18-10-7-8-11-19(18)22(23,24)25/h7-8,10-11,17H,2-6,9,12-16H2,1H3.
What are the key properties of octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91726478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).