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

C16H17F4NO3 — CID 91730821

IUPACethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C16H17F4NO3/c1-2-24-15(23)10-5-7-21(8-6-10)14(22)11-3-4-12(13(17)9-11)16(18,19)20/h3-4,9-10H,2,5-8H2,1H3
InChIKeyJKAFYXZATGZUSF-UHFFFAOYSA-N
MW347.31 g/mol
LogP3.26
Rot. Bonds3

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

ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 91730821) has the molecular formula C16H17F4NO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID91730821
Molecular FormulaC16H17F4NO3
Molecular Weight347.31 g/mol
Exact Mass347.11
IUPAC Nameethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C16H17F4NO3/c1-2-24-15(23)10-5-7-21(8-6-10)14(22)11-3-4-12(13(17)9-11)16(18,19)20/h3-4,9-10H,2,5-8H2,1H3
InChIKeyJKAFYXZATGZUSF-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

ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
CID 46942756
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
ethyl 1-(6-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 134222495
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
ethyl 1-(1H-indole-6-carbonyl)piperidine-4-carboxylate
CID 39715931
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
ethyl 1-[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl]piperidine-4-carboxylate
CID 134799912
ethyl 1-(3-methyl-4-propan-2-yloxybenzoyl)piperidine-4-carboxylate
CID 110762331
ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
CID 51072598
[4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 162582205

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 91730821) is ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is JKAFYXZATGZUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4NO3/c1-2-24-15(23)10-5-7-21(8-6-10)14(22)11-3-4-12(13(17)9-11)16(18,19)20/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-fluoro-4-(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-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91730821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).