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

C16H17F4NO3 — CID 91730817

IUPACethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C16H17F4NO3/c1-2-24-15(23)10-6-8-21(9-7-10)14(22)11-4-3-5-12(13(11)17)16(18,19)20/h3-5,10H,2,6-9H2,1H3
InChIKeyHRHJOQWVRQQDIN-UHFFFAOYSA-N
MW347.31 g/mol
LogP3.26
Rot. Bonds3

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

ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91730817) has the molecular formula C16H17F4NO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91730817
Molecular FormulaC16H17F4NO3
Molecular Weight347.31 g/mol
Exact Mass347.11
IUPAC Nameethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C16H17F4NO3/c1-2-24-15(23)10-6-8-21(9-7-10)14(22)11-4-3-5-12(13(11)17)16(18,19)20/h3-5,10H,2,6-9H2,1H3
InChIKeyHRHJOQWVRQQDIN-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
[4-(ethylaminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 84587279
[2-fluoro-3-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 79885733
[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532722
ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730821
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527
(4-ethylpiperazin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79884120
ethyl 1-(2,3-difluoropyridine-4-carbonyl)piperidine-4-carboxylate
CID 105380316
ethyl 1-(2-amino-3-chlorobenzoyl)piperidine-4-carboxylate
CID 115540184
[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86778691

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91730817) is ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is HRHJOQWVRQQDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4NO3/c1-2-24-15(23)10-6-8-21(9-7-10)14(22)11-4-3-5-12(13(11)17)16(18,19)20/h3-5,10H,2,6-9H2,1H3.
What are the key properties of ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 347.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91730817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).