1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone

C13H9ClF3NOS — CID 1487180

IUPAC1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C13H9ClF3NOS/c1-7(19)12-3-2-9(20-12)5-11-10(14)4-8(6-18-11)13(15,16)17/h2-4,6H,5H2,1H3
InChIKeyYGVSVUVPZIFTEH-UHFFFAOYSA-N
MW319.74 g/mol
LogP4.61
Rot. Bonds3

About 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone

1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone (PubChem CID 1487180) has the molecular formula C13H9ClF3NOS and a molecular weight of 319.74 g/mol. Its IUPAC name is 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone
PubChem CID1487180
Molecular FormulaC13H9ClF3NOS
Molecular Weight319.74 g/mol
Exact Mass319.00
IUPAC Name1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C13H9ClF3NOS/c1-7(19)12-3-2-9(20-12)5-11-10(14)4-8(6-18-11)13(15,16)17/h2-4,6H,5H2,1H3
InChIKeyYGVSVUVPZIFTEH-UHFFFAOYSA-N
XLogP4.61
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone (CID 1487180) is 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(Cc2ncc(C(F)(F)F)cc2Cl)s1.
What is the InChIKey of 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone?
The InChIKey is YGVSVUVPZIFTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NOS/c1-7(19)12-3-2-9(20-12)5-11-10(14)4-8(6-18-11)13(15,16)17/h2-4,6H,5H2,1H3.
What are the key properties of 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone?
1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone has a molecular weight of 319.74 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 1487180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).