ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

C17H17F3N2O5 — CID 21272577

IUPACethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESC#CC1(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H17F3N2O5/c1-3-16(7-9-21(10-8-16)15(23)26-4-2)27-14-6-5-12(17(18,19)20)11-13(14)22(24)25/h1,5-6,11H,4,7-10H2,2H3
InChIKeyLFKVFDMDTGLUEF-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.62
Rot. Bonds4

About ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (PubChem CID 21272577) has the molecular formula C17H17F3N2O5 and a molecular weight of 386.33 g/mol. Its IUPAC name is ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
PubChem CID21272577
Molecular FormulaC17H17F3N2O5
Molecular Weight386.33 g/mol
Exact Mass386.11
IUPAC Nameethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESC#CC1(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H17F3N2O5/c1-3-16(7-9-21(10-8-16)15(23)26-4-2)27-14-6-5-12(17(18,19)20)11-13(14)22(24)25/h1,5-6,11H,4,7-10H2,2H3
InChIKeyLFKVFDMDTGLUEF-UHFFFAOYSA-N
XLogP3.62
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
CID 145268921
4-ethyl-5-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]pyrazole-1-carboxamide
CID 91586699
N-(1-acetylpiperidin-4-yl)-2-[2-nitro-4-(trifluoromethyl)phenoxy]acetamide
CID 75435434
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668
ethyl 4-(4-fluoro-2-nitrophenoxy)piperidine-1-carboxylate
CID 134124384
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611
[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-piperidin-1-ylmethanone
CID 132771528

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (CID 21272577) is ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is C#CC1(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is LFKVFDMDTGLUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O5/c1-3-16(7-9-21(10-8-16)15(23)26-4-2)27-14-6-5-12(17(18,19)20)11-13(14)22(24)25/h1,5-6,11H,4,7-10H2,2H3.
What are the key properties of ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 386.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethynyl-4-[2-nitro-4-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 21272577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).