4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol

C12H12ClFO — CID 134371116

IUPAC4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol
SMILESCc1cc(Cl)cc(F)c1C#CC(C)(C)O
InChIInChI=1S/C12H12ClFO/c1-8-6-9(13)7-11(14)10(8)4-5-12(2,3)15/h6-7,15H,1-3H3
InChIKeyMWBXUOZLZNSAMF-UHFFFAOYSA-N
MW226.68 g/mol
LogP2.91
Rot. Bonds

About 4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol

4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol (PubChem CID 134371116) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol
PubChem CID134371116
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol
SMILESCc1cc(Cl)cc(F)c1C#CC(C)(C)O
InChIInChI=1S/C12H12ClFO/c1-8-6-9(13)7-11(14)10(8)4-5-12(2,3)15/h6-7,15H,1-3H3
InChIKeyMWBXUOZLZNSAMF-UHFFFAOYSA-N
XLogP2.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(4-chloro-2-fluoro-6-methylphenyl)-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-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol (CID 134371116) is 4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol is Cc1cc(Cl)cc(F)c1C#CC(C)(C)O.
What is the InChIKey of 4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol?
The InChIKey is MWBXUOZLZNSAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/c1-8-6-9(13)7-11(14)10(8)4-5-12(2,3)15/h6-7,15H,1-3H3.
What are the key properties of 4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol?
4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol has a molecular weight of 226.68 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-fluoro-6-methylphenyl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 134371116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).