1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol

C17H12ClF3O — CID 102443411

IUPAC1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol
SMILESC#CCC(O)(c1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C17H12ClF3O/c1-2-10-16(22,14-8-3-4-9-15(14)18)12-6-5-7-13(11-12)17(19,20)21/h1,3-9,11,22H,10H2
InChIKeyKTMOLHRNVLLBKX-UHFFFAOYSA-N
MW324.73 g/mol
LogP4.62
Rot. Bonds3

About 1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol

1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol (PubChem CID 102443411) has the molecular formula C17H12ClF3O and a molecular weight of 324.73 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol
PubChem CID102443411
Molecular FormulaC17H12ClF3O
Molecular Weight324.73 g/mol
Exact Mass324.05
IUPAC Name1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol
SMILESC#CCC(O)(c1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C17H12ClF3O/c1-2-10-16(22,14-8-3-4-9-15(14)18)12-6-5-7-13(11-12)17(19,20)21/h1,3-9,11,22H,10H2
InChIKeyKTMOLHRNVLLBKX-UHFFFAOYSA-N
XLogP4.62
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-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 1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol (CID 102443411) is 1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol is C#CCC(O)(c1cccc(C(F)(F)F)c1)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol?
The InChIKey is KTMOLHRNVLLBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3O/c1-2-10-16(22,14-8-3-4-9-15(14)18)12-6-5-7-13(11-12)17(19,20)21/h1,3-9,11,22H,10H2.
What are the key properties of 1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol?
1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol has a molecular weight of 324.73 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 102443411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).