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

C9H9BrF3NO3 — CID 140904855

IUPAC[4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(O)(C#CBr)CC1)C(F)(F)F
InChIInChI=1S/C9H9BrF3NO3/c10-4-1-8(16)2-5-14(6-3-8)17-7(15)9(11,12)13/h16H,2-3,5-6H2
InChIKeyNQVHVMZLUPEKRH-UHFFFAOYSA-N
MW316.07 g/mol
LogP1.19
Rot. Bonds1

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

[4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 140904855) has the molecular formula C9H9BrF3NO3 and a molecular weight of 316.07 g/mol. Its IUPAC name is [4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID140904855
Molecular FormulaC9H9BrF3NO3
Molecular Weight316.07 g/mol
Exact Mass314.97
IUPAC Name[4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(O)(C#CBr)CC1)C(F)(F)F
InChIInChI=1S/C9H9BrF3NO3/c10-4-1-8(16)2-5-14(6-3-8)17-7(15)9(11,12)13/h16H,2-3,5-6H2
InChIKeyNQVHVMZLUPEKRH-UHFFFAOYSA-N
XLogP1.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.07
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid
CID 126651512
[4-(2-Bromoethynyl)-4-fluoropiperidin-1-yl] 2,2,2-trifluoroacetate
CID 135315400
(4-Hydroxy-4-methylpiperidin-1-yl) 2,2,2-trifluoroacetate
CID 153483401

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate (CID 140904855) is [4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CCC(O)(C#CBr)CC1)C(F)(F)F.
What is the InChIKey of [4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is NQVHVMZLUPEKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO3/c10-4-1-8(16)2-5-14(6-3-8)17-7(15)9(11,12)13/h16H,2-3,5-6H2.
What are the key properties of [4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate?
[4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 316.07 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethynyl)-4-hydroxypiperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140904855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).