1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol

C13H11ClF3NOS — CID 106971561

IUPAC1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol
SMILESCc1ccsc1C(C)(O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C13H11ClF3NOS/c1-7-5-6-20-10(7)12(2,19)8-3-4-9(13(15,16)17)18-11(8)14/h3-6,19H,1-2H3
InChIKeyPWVSYAYFNIVVQC-UHFFFAOYSA-N
MW321.75 g/mol
LogP4.38
Rot. Bonds2

About 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol

1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol (PubChem CID 106971561) has the molecular formula C13H11ClF3NOS and a molecular weight of 321.75 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol
PubChem CID106971561
Molecular FormulaC13H11ClF3NOS
Molecular Weight321.75 g/mol
Exact Mass321.02
IUPAC Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol
SMILESCc1ccsc1C(C)(O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C13H11ClF3NOS/c1-7-5-6-20-10(7)12(2,19)8-3-4-9(13(15,16)17)18-11(8)14/h3-6,19H,1-2H3
InChIKeyPWVSYAYFNIVVQC-UHFFFAOYSA-N
XLogP4.38
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol 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-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol (CID 106971561) is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol is Cc1ccsc1C(C)(O)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol?
The InChIKey is PWVSYAYFNIVVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NOS/c1-7-5-6-20-10(7)12(2,19)8-3-4-9(13(15,16)17)18-11(8)14/h3-6,19H,1-2H3.
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol?
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol has a molecular weight of 321.75 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1-(3-methylthiophen-2-yl)ethanol is sourced from PubChem (CID 106971561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).