1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone

C13H13ClF3NOS — CID 106971869

IUPAC1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C13H13ClF3NOS/c14-12-9(1-2-11(18-12)13(15,16)17)10(19)7-8-3-5-20-6-4-8/h1-2,8H,3-7H2
InChIKeyXZAAPMRFCZGUAM-UHFFFAOYSA-N
MW323.77 g/mol
LogP4.47
Rot. Bonds3

About 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone

1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone (PubChem CID 106971869) has the molecular formula C13H13ClF3NOS and a molecular weight of 323.77 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone
PubChem CID106971869
Molecular FormulaC13H13ClF3NOS
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C13H13ClF3NOS/c14-12-9(1-2-11(18-12)13(15,16)17)10(19)7-8-3-5-20-6-4-8/h1-2,8H,3-7H2
InChIKeyXZAAPMRFCZGUAM-UHFFFAOYSA-N
XLogP4.47
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53416731
2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 53256666
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylethanone
CID 106971887
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone
CID 106971932
1-(2,5-dichlorothiophen-3-yl)-2-(thian-4-yl)ethanone
CID 107962795
2-(thiolan-3-ylmethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 107298316
2-chloro-N-cyclohexyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 171367592
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
ethyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 19791830
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one
CID 106971871
2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 157313543
tert-butyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 166524788

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone (CID 106971869) is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone is O=C(CC1CCSCC1)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone?
The InChIKey is XZAAPMRFCZGUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NOS/c14-12-9(1-2-11(18-12)13(15,16)17)10(19)7-8-3-5-20-6-4-8/h1-2,8H,3-7H2.
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone?
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone has a molecular weight of 323.77 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 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-(thian-4-yl)ethanone is sourced from PubChem (CID 106971869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).