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

C22H21F3N2O4 — CID 121418565

IUPAC4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine
SMILESC#CC1(Oc2ccc([N+](=O)[O-])cc2)CCN(CCOc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H21F3N2O4/c1-2-21(31-18-9-7-17(8-10-18)27(28)29)11-13-26(14-12-21)15-16-30-20-6-4-3-5-19(20)22(23,24)25/h1,3-10H,11-16H2
InChIKeyCWSBGUYSIYLMIO-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.54
Rot. Bonds7

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

4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine (PubChem CID 121418565) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine
PubChem CID121418565
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine
SMILESC#CC1(Oc2ccc([N+](=O)[O-])cc2)CCN(CCOc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H21F3N2O4/c1-2-21(31-18-9-7-17(8-10-18)27(28)29)11-13-26(14-12-21)15-16-30-20-6-4-3-5-19(20)22(23,24)25/h1,3-10H,11-16H2
InChIKeyCWSBGUYSIYLMIO-UHFFFAOYSA-N
XLogP4.54
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.54
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

methanol;4-methyl-4-(2-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine;2-[4-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]oxyaniline
CID 160752683
3-(4-nitrophenoxy)-1-(2-phenoxyethyl)-3-phenylpyrrolidine
CID 121418520
4-methyl-1-[3-[2-(trifluoromethyl)phenoxy]propyl]piperidin-4-ol
CID 121418449
1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-ol
CID 110910733
1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene
CID 139816676
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 14281490
4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 14281491
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-[2-(3-fluoro-2-nitrophenoxy)ethyl]pyrrolidine
CID 62665257
4-(4-nitrophenoxy)-4-phenyl-1-(3-phenylpropyl)piperidine
CID 20536583
4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 61104600

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine?
The IUPAC name of 4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine (CID 121418565) is 4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine.
What is the SMILES notation for 4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine?
The canonical SMILES for 4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine is C#CC1(Oc2ccc([N+](=O)[O-])cc2)CCN(CCOc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine?
The InChIKey is CWSBGUYSIYLMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-2-21(31-18-9-7-17(8-10-18)27(28)29)11-13-26(14-12-21)15-16-30-20-6-4-3-5-19(20)22(23,24)25/h1,3-10H,11-16H2.
What are the key properties of 4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine?
4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine has a molecular weight of 434.41 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine is sourced from PubChem (CID 121418565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).