ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate

C17H19BrF3NO4 — CID 151952683

IUPACethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(OCC)C1C(=O)c1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C17H19BrF3NO4/c1-3-25-11-6-5-7-22(17(24)26-4-2)15(11)16(23)9-8-10(19)14(21)12(18)13(9)20/h8,11,15H,3-7H2,1-2H3
InChIKeyTWZJNCJKFSYBEA-UHFFFAOYSA-N
MW438.24 g/mol
LogP4.08
Rot. Bonds5

About ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate

ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate (PubChem CID 151952683) has the molecular formula C17H19BrF3NO4 and a molecular weight of 438.24 g/mol. Its IUPAC name is ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate
PubChem CID151952683
Molecular FormulaC17H19BrF3NO4
Molecular Weight438.24 g/mol
Exact Mass437.04
IUPAC Nameethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(OCC)C1C(=O)c1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C17H19BrF3NO4/c1-3-25-11-6-5-7-22(17(24)26-4-2)15(11)16(23)9-8-10(19)14(21)12(18)13(9)20/h8,11,15H,3-7H2,1-2H3
InChIKeyTWZJNCJKFSYBEA-UHFFFAOYSA-N
XLogP4.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.24
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Boc-Pip-DL-OAla(CF3)-Ph(4-Br)
CID 132032296
Tert-butyl 2-(3-bromo-2-fluorobenzoyl)morpholine-4-carboxylate
CID 156337566
tert-butyl (2S,3S,4S)-2-[2-(3-bromo-2-fluorophenyl)acetyl]-4-fluoro-3-methoxypyrrolidine-1-carboxylate
CID 159014050
1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione
CID 171779044
2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate
CID 171802924
tert-butyl (2S)-2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate
CID 172816386
tert-butyl (2S)-2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate
CID 172834032
Tert-butyl 2-[3-(4-bromo-2,6-difluorophenyl)-3-oxopropyl]morpholine-4-carboxylate
CID 175272780
Tert-butyl 2-[3-(4-bromo-2,3,6-trifluorophenyl)-3-oxopropyl]morpholine-4-carboxylate
CID 175294155
1-(4-Benzyl-2-oxo-1,3-oxazolidin-3-yl)-6-(3-bromo-5-fluorophenyl)hexane-1,6-dione
CID 175568519
1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-6-(3-bromo-4,5-difluorophenyl)hexane-1,6-dione
CID 176138356
Ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate
CID 78991947

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate (CID 151952683) is ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate is CCOC(=O)N1CCCC(OCC)C1C(=O)c1cc(F)c(F)c(Br)c1F.
What is the InChIKey of ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate?
The InChIKey is TWZJNCJKFSYBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF3NO4/c1-3-25-11-6-5-7-22(17(24)26-4-2)15(11)16(23)9-8-10(19)14(21)12(18)13(9)20/h8,11,15H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate?
ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate has a molecular weight of 438.24 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-2,4,5-trifluorobenzoyl)-3-ethoxypiperidine-1-carboxylate is sourced from PubChem (CID 151952683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).