4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid

C9H11BrF3NO3 — CID 126651512

IUPAC4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC1(C#CBr)CCNCC1
InChIInChI=1S/C7H10BrNO.C2HF3O2/c8-4-1-7(10)2-5-9-6-3-7;3-2(4,5)1(6)7/h9-10H,2-3,5-6H2;(H,6,7)
InChIKeyOQWPPQHDZDRBHR-UHFFFAOYSA-N
MW318.09 g/mol
LogP1.09
Rot. Bonds

About 4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid

4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid (PubChem CID 126651512) has the molecular formula C9H11BrF3NO3 and a molecular weight of 318.09 g/mol. Its IUPAC name is 4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid
PubChem CID126651512
Molecular FormulaC9H11BrF3NO3
Molecular Weight318.09 g/mol
Exact Mass316.99
IUPAC Name4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC1(C#CBr)CCNCC1
InChIInChI=1S/C7H10BrNO.C2HF3O2/c8-4-1-7(10)2-5-9-6-3-7;3-2(4,5)1(6)7/h9-10H,2-3,5-6H2;(H,6,7)
InChIKeyOQWPPQHDZDRBHR-UHFFFAOYSA-N
XLogP1.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.09
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid (CID 126651512) is 4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC1(C#CBr)CCNCC1.
What is the InChIKey of 4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid?
The InChIKey is OQWPPQHDZDRBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO.C2HF3O2/c8-4-1-7(10)2-5-9-6-3-7;3-2(4,5)1(6)7/h9-10H,2-3,5-6H2;(H,6,7).
What are the key properties of 4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid?
4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid has a molecular weight of 318.09 g/mol, XLogP of 1.09, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethynyl)piperidin-4-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126651512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).