decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C24H33F4NO3 — CID 91731474

IUPACdecyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCN(C(=O)c2c(F)cccc2C(F)(F)F)CC1
InChIInChI=1S/C24H33F4NO3/c1-2-3-4-5-6-7-8-9-17-32-23(31)18-13-15-29(16-14-18)22(30)21-19(24(26,27)28)11-10-12-20(21)25/h10-12,18H,2-9,13-17H2,1H3
InChIKeyDIQFCGLUMYOIKA-UHFFFAOYSA-N
MW459.52 g/mol
LogP6.38
Rot. Bonds11

About decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91731474) has the molecular formula C24H33F4NO3 and a molecular weight of 459.52 g/mol. Its IUPAC name is decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namedecyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91731474
Molecular FormulaC24H33F4NO3
Molecular Weight459.52 g/mol
Exact Mass459.24
IUPAC Namedecyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCN(C(=O)c2c(F)cccc2C(F)(F)F)CC1
InChIInChI=1S/C24H33F4NO3/c1-2-3-4-5-6-7-8-9-17-32-23(31)18-13-15-29(16-14-18)22(30)21-19(24(26,27)28)11-10-12-20(21)25/h10-12,18H,2-9,13-17H2,1H3
InChIKeyDIQFCGLUMYOIKA-UHFFFAOYSA-N
XLogP6.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.38
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

tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91742573
tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91741958
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
pentyl 1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carboxylate
CID 91722248
pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731540
octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731427
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91744892
octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731428
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817

Frequently Asked Questions

What is the IUPAC name of decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91731474) is decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCOC(=O)C1CCN(C(=O)c2c(F)cccc2C(F)(F)F)CC1.
What is the InChIKey of decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is DIQFCGLUMYOIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F4NO3/c1-2-3-4-5-6-7-8-9-17-32-23(31)18-13-15-29(16-14-18)22(30)21-19(24(26,27)28)11-10-12-20(21)25/h10-12,18H,2-9,13-17H2,1H3.
What are the key properties of decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91731474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).