2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one

C13H14F3NOS — CID 69094796

IUPAC2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one
SMILESCCCCC(c1cc2[nH]ccc(=O)c2s1)C(F)(F)F
InChIInChI=1S/C13H14F3NOS/c1-2-3-4-8(13(14,15)16)11-7-9-12(19-11)10(18)5-6-17-9/h5-8H,2-4H2,1H3,(H,17,18)
InChIKeyYUSHUADJTUSFNF-UHFFFAOYSA-N
MW289.32 g/mol
LogP4.43
Rot. Bonds4

About 2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one

2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one (PubChem CID 69094796) has the molecular formula C13H14F3NOS and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one.

Molecular Properties

Compound Name2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one
PubChem CID69094796
Molecular FormulaC13H14F3NOS
Molecular Weight289.32 g/mol
Exact Mass289.07
IUPAC Name2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one
SMILESCCCCC(c1cc2[nH]ccc(=O)c2s1)C(F)(F)F
InChIInChI=1S/C13H14F3NOS/c1-2-3-4-8(13(14,15)16)11-7-9-12(19-11)10(18)5-6-17-9/h5-8H,2-4H2,1H3,(H,17,18)
InChIKeyYUSHUADJTUSFNF-UHFFFAOYSA-N
XLogP4.43
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one?
The IUPAC name of 2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one (CID 69094796) is 2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one.
What is the SMILES notation for 2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one?
The canonical SMILES for 2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one is CCCCC(c1cc2[nH]ccc(=O)c2s1)C(F)(F)F.
What is the InChIKey of 2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one?
The InChIKey is YUSHUADJTUSFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NOS/c1-2-3-4-8(13(14,15)16)11-7-9-12(19-11)10(18)5-6-17-9/h5-8H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one?
2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one has a molecular weight of 289.32 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluorohexan-2-yl)-4H-thieno[3,2-b]pyridin-7-one is sourced from PubChem (CID 69094796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).