tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C28H41F4NO3 — CID 91742573

IUPACtetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C28H41F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-36-27(35)22-17-19-33(20-18-22)26(34)23-15-14-16-24(25(23)29)28(30,31)32/h14-16,22H,2-13,17-21H2,1H3
InChIKeyKCXVRHFMRGOJBU-UHFFFAOYSA-N
MW515.63 g/mol
LogP7.94
Rot. Bonds15

About tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91742573) has the molecular formula C28H41F4NO3 and a molecular weight of 515.63 g/mol. Its IUPAC name is tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91742573
Molecular FormulaC28H41F4NO3
Molecular Weight515.63 g/mol
Exact Mass515.30
IUPAC Nametetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C28H41F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-36-27(35)22-17-19-33(20-18-22)26(34)23-15-14-16-24(25(23)29)28(30,31)32/h14-16,22H,2-13,17-21H2,1H3
InChIKeyKCXVRHFMRGOJBU-UHFFFAOYSA-N
XLogP7.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 57.94
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

tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91741958
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
decyl 1-[2-fluoro-6-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731474
pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731540
hexyl 1-(2-chlorobenzoyl)piperidine-4-carboxylate
CID 91734475
octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731427
tetradecyl 1-(2-methoxybenzoyl)piperidine-4-carboxylate
CID 91742565
[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86778691
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532722

Frequently Asked Questions

What is the IUPAC name of tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91742573) is tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is KCXVRHFMRGOJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-36-27(35)22-17-19-33(20-18-22)26(34)23-15-14-16-24(25(23)29)28(30,31)32/h14-16,22H,2-13,17-21H2,1H3.
What are the key properties of tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 515.63 g/mol, XLogP of 7.94, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91742573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).