[4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate

C9H8BrF4NO2 — CID 135315400

IUPAC[4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(F)(C#CBr)CC1)C(F)(F)F
InChIInChI=1S/C9H8BrF4NO2/c10-4-1-8(11)2-5-15(6-3-8)17-7(16)9(12,13)14/h2-3,5-6H2
InChIKeyWAADOXTWUGZLNH-UHFFFAOYSA-N
MW318.06 g/mol
LogP2.17
Rot. Bonds1

About [4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate

[4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 135315400) has the molecular formula C9H8BrF4NO2 and a molecular weight of 318.06 g/mol. Its IUPAC name is [4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID135315400
Molecular FormulaC9H8BrF4NO2
Molecular Weight318.06 g/mol
Exact Mass316.97
IUPAC Name[4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(F)(C#CBr)CC1)C(F)(F)F
InChIInChI=1S/C9H8BrF4NO2/c10-4-1-8(11)2-5-15(6-3-8)17-7(16)9(12,13)14/h2-3,5-6H2
InChIKeyWAADOXTWUGZLNH-UHFFFAOYSA-N
XLogP2.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.06
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate (CID 135315400) is [4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CCC(F)(C#CBr)CC1)C(F)(F)F.
What is the InChIKey of [4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is WAADOXTWUGZLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF4NO2/c10-4-1-8(11)2-5-15(6-3-8)17-7(16)9(12,13)14/h2-3,5-6H2.
What are the key properties of [4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate?
[4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 318.06 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135315400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).