octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C22H29F4NO3 — CID 91731427

IUPACoctyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C22H29F4NO3/c1-2-3-4-5-6-7-14-30-21(29)16-10-12-27(13-11-16)20(28)18-15-17(22(24,25)26)8-9-19(18)23/h8-9,15-16H,2-7,10-14H2,1H3
InChIKeyYIUIUBCXKQGMMU-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.60
Rot. Bonds9

About octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91731427) has the molecular formula C22H29F4NO3 and a molecular weight of 431.47 g/mol. Its IUPAC name is octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameoctyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91731427
Molecular FormulaC22H29F4NO3
Molecular Weight431.47 g/mol
Exact Mass431.21
IUPAC Nameoctyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C22H29F4NO3/c1-2-3-4-5-6-7-14-30-21(29)16-10-12-27(13-11-16)20(28)18-15-17(22(24,25)26)8-9-19(18)23/h8-9,15-16H,2-7,10-14H2,1H3
InChIKeyYIUIUBCXKQGMMU-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

butyl 1-(2,5-difluorobenzoyl)piperidine-4-carboxylate
CID 91717479
hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739301
pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731540
icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91744892
octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731428
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
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-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731474
butyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 91717484
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475

Frequently Asked Questions

What is the IUPAC name of octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91731427) is octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1.
What is the InChIKey of octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is YIUIUBCXKQGMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F4NO3/c1-2-3-4-5-6-7-14-30-21(29)16-10-12-27(13-11-16)20(28)18-15-17(22(24,25)26)8-9-19(18)23/h8-9,15-16H,2-7,10-14H2,1H3.
What are the key properties of octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
octyl 1-[2-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-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91731427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).