octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C22H29F4NO3 — CID 91731428

IUPACoctyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H29F4NO3/c1-2-3-4-5-6-7-12-30-21(29)16-8-10-27(11-9-16)20(28)17-13-18(22(24,25)26)15-19(23)14-17/h13-16H,2-12H2,1H3
InChIKeyREDVKERHGUIOQT-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.60
Rot. Bonds9

About octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91731428) has the molecular formula C22H29F4NO3 and a molecular weight of 431.47 g/mol. Its IUPAC name is octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameoctyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91731428
Molecular FormulaC22H29F4NO3
Molecular Weight431.47 g/mol
Exact Mass431.21
IUPAC Nameoctyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H29F4NO3/c1-2-3-4-5-6-7-12-30-21(29)16-8-10-27(11-9-16)20(28)17-13-18(22(24,25)26)15-19(23)14-17/h13-16H,2-12H2,1H3
InChIKeyREDVKERHGUIOQT-UHFFFAOYSA-N
XLogP5.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.60
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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Related Compounds

icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91744892
hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308
octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731427
pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731540
1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 119159271
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731474
nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91698375
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate
CID 91737596

Frequently Asked Questions

What is the IUPAC name of octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91731428) is octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCOC(=O)C1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is REDVKERHGUIOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F4NO3/c1-2-3-4-5-6-7-12-30-21(29)16-8-10-27(11-9-16)20(28)17-13-18(22(24,25)26)15-19(23)14-17/h13-16H,2-12H2,1H3.
What are the key properties of octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91731428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).