1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol

C14H11ClF3NOS — CID 106972112

IUPAC1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol
SMILESOC(CSc1ccccc1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C14H11ClF3NOS/c15-13-10(6-7-12(19-13)14(16,17)18)11(20)8-21-9-4-2-1-3-5-9/h1-7,11,20H,8H2
InChIKeyWZBZHPYSIUQPKD-UHFFFAOYSA-N
MW333.76 g/mol
LogP4.58
Rot. Bonds4

About 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol

1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol (PubChem CID 106972112) has the molecular formula C14H11ClF3NOS and a molecular weight of 333.76 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol
PubChem CID106972112
Molecular FormulaC14H11ClF3NOS
Molecular Weight333.76 g/mol
Exact Mass333.02
IUPAC Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol
SMILESOC(CSc1ccccc1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C14H11ClF3NOS/c15-13-10(6-7-12(19-13)14(16,17)18)11(20)8-21-9-4-2-1-3-5-9/h1-7,11,20H,8H2
InChIKeyWZBZHPYSIUQPKD-UHFFFAOYSA-N
XLogP4.58
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.76
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylethanol
CID 106971550
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylphenyl)ethanol
CID 106972080
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol
CID 106972121
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridin-3-ylethanol
CID 106972010
(4-bromophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 106971491
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-cyclohexylmethanol
CID 106971520
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(3,4-difluorophenyl)methanol
CID 106971514
2-phenylsulfanyl-1-(2-phenylsulfanylphenyl)ethanol
CID 101079364
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanol
CID 106972022
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 106972145
(5-chloro-2-fluorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 106971706
(3-chloro-4-iodophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 106971991

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol (CID 106972112) is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol is OC(CSc1ccccc1)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol?
The InChIKey is WZBZHPYSIUQPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NOS/c15-13-10(6-7-12(19-13)14(16,17)18)11(20)8-21-9-4-2-1-3-5-9/h1-7,11,20H,8H2.
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol?
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol has a molecular weight of 333.76 g/mol, XLogP of 4.58, 4 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]-2-phenylsulfanylethanol is sourced from PubChem (CID 106972112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).