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

C12H7ClF3NOS — CID 106971932

IUPAC1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C12H7ClF3NOS/c13-11-8(1-2-10(17-11)12(14,15)16)9(18)5-7-3-4-19-6-7/h1-4,6H,5H2
InChIKeyTYOAXBUGQNBQJM-UHFFFAOYSA-N
MW305.71 g/mol
LogP4.24
Rot. Bonds3

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

1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone (PubChem CID 106971932) has the molecular formula C12H7ClF3NOS and a molecular weight of 305.71 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone
PubChem CID106971932
Molecular FormulaC12H7ClF3NOS
Molecular Weight305.71 g/mol
Exact Mass304.99
IUPAC Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C12H7ClF3NOS/c13-11-8(1-2-10(17-11)12(14,15)16)9(18)5-7-3-4-19-6-7/h1-4,6H,5H2
InChIKeyTYOAXBUGQNBQJM-UHFFFAOYSA-N
XLogP4.24
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 54.24
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

1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylethanone
CID 106971887
2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53416731
2-chloro-6-(trifluoromethyl)pyridine-3-carbonyl chloride
CID 53256666
1-(2-chlorophenyl)-2-thiophen-3-ylethanone
CID 61054052
2-(2-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876209
2-(2-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875294
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(thian-4-yl)ethanone
CID 106971869
2-chloro-6-(trifluoromethyl)pyridine-3-carboxylic acid;[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 157313543
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
1,1,1-trifluoro-3-thiophen-3-ylpropan-2-one
CID 14399209
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-methoxypentan-1-one
CID 106971871
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-4-[2-(trifluoromethyl)-3-pyridinyl]butane-1,3-dione
CID 159877906

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone (CID 106971932) is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone?
The InChIKey is TYOAXBUGQNBQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NOS/c13-11-8(1-2-10(17-11)12(14,15)16)9(18)5-7-3-4-19-6-7/h1-4,6H,5H2.
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone?
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-thiophen-3-ylethanone has a molecular weight of 305.71 g/mol, XLogP of 4.24, 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-thiophen-3-ylethanone is sourced from PubChem (CID 106971932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).