4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol

C11H9ClF3NO — CID 1474401

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9ClF3NO/c1-10(2,17)4-3-9-8(12)5-7(6-16-9)11(13,14)15/h5-6,17H,1-2H3
InChIKeyQXNOBAYVAIGEDZ-UHFFFAOYSA-N
MW263.65 g/mol
LogP2.88
Rot. Bonds

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol (PubChem CID 1474401) has the molecular formula C11H9ClF3NO and a molecular weight of 263.65 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol
PubChem CID1474401
Molecular FormulaC11H9ClF3NO
Molecular Weight263.65 g/mol
Exact Mass263.03
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9ClF3NO/c1-10(2,17)4-3-9-8(12)5-7(6-16-9)11(13,14)15/h5-6,17H,1-2H3
InChIKeyQXNOBAYVAIGEDZ-UHFFFAOYSA-N
XLogP2.88
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.65
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol 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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol (CID 1474401) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol?
The InChIKey is QXNOBAYVAIGEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO/c1-10(2,17)4-3-9-8(12)5-7(6-16-9)11(13,14)15/h5-6,17H,1-2H3.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol has a molecular weight of 263.65 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 1474401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).