3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one

C8H4BrF3N2OS — CID 171437508

IUPAC3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one
SMILESO=c1c2c(Br)csc2cnn1CC(F)(F)F
InChIInChI=1S/C8H4BrF3N2OS/c9-4-2-16-5-1-13-14(3-8(10,11)12)7(15)6(4)5/h1-2H,3H2
InChIKeyGLWGWENTGFCRRW-UHFFFAOYSA-N
MW313.10 g/mol
LogP2.78
Rot. Bonds1

About 3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one

3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one (PubChem CID 171437508) has the molecular formula C8H4BrF3N2OS and a molecular weight of 313.10 g/mol. Its IUPAC name is 3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one
PubChem CID171437508
Molecular FormulaC8H4BrF3N2OS
Molecular Weight313.10 g/mol
Exact Mass311.92
IUPAC Name3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one
SMILESO=c1c2c(Br)csc2cnn1CC(F)(F)F
InChIInChI=1S/C8H4BrF3N2OS/c9-4-2-16-5-1-13-14(3-8(10,11)12)7(15)6(4)5/h1-2H,3H2
InChIKeyGLWGWENTGFCRRW-UHFFFAOYSA-N
XLogP2.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Bromo-5-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
CID 129219787
3-Bromo-5-[2-(3,3-difluorocyclobutyl)-2-oxoethyl]thieno[2,3-d]pyridazin-4-one
CID 167319498
3-Bromo-5-[(2,2-difluorocyclopropyl)methyl]thieno[2,3-d]pyridazin-4-one
CID 169964646
3-Bromo-5-(1,1,1-trifluoropropan-2-yl)thieno[2,3-d]pyridazin-4-one
CID 171436864
3-bromothieno[2,3-d]pyridazin-4(5H)-one
CID 86683120
2-(3-Bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetic acid
CID 129219626
3-Bromo-5-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyridazin-4-one
CID 129219723
Ethyl 2-(3-bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetate
CID 129219856
3-bromo-5H-thieno[2,3-d]pyridazin-4-one;ethane
CID 145329660
2-(3-Bromo-4-oxothieno[2,3-d]pyridazin-5-yl)acetaldehyde
CID 154954769
2-bromo-5-methyl-4H,5H-thieno[2,3-d]pyridazin-4-one
CID 168889424
3-Bromo-5-ethylthieno[2,3-d]pyridazin-4-one
CID 169964226

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one?
The IUPAC name of 3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one (CID 171437508) is 3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one is O=c1c2c(Br)csc2cnn1CC(F)(F)F.
What is the InChIKey of 3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one?
The InChIKey is GLWGWENTGFCRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2OS/c9-4-2-16-5-1-13-14(3-8(10,11)12)7(15)6(4)5/h1-2H,3H2.
What are the key properties of 3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one?
3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one has a molecular weight of 313.10 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2,2-trifluoroethyl)thieno[2,3-d]pyridazin-4-one is sourced from PubChem (CID 171437508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).