1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone

C11H9F6N3O — CID 134869340

IUPAC1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone
SMILESCC(=O)N1CCc2c(C(F)(F)F)nnc(C(F)(F)F)c2C1
InChIInChI=1S/C11H9F6N3O/c1-5(21)20-3-2-6-7(4-20)9(11(15,16)17)19-18-8(6)10(12,13)14/h2-4H2,1H3
InChIKeyCOUDXLNSBVHMSM-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.42
Rot. Bonds

About 1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone

1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone (PubChem CID 134869340) has the molecular formula C11H9F6N3O and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone
PubChem CID134869340
Molecular FormulaC11H9F6N3O
Molecular Weight313.20 g/mol
Exact Mass313.06
IUPAC Name1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone
SMILESCC(=O)N1CCc2c(C(F)(F)F)nnc(C(F)(F)F)c2C1
InChIInChI=1S/C11H9F6N3O/c1-5(21)20-3-2-6-7(4-20)9(11(15,16)17)19-18-8(6)10(12,13)14/h2-4H2,1H3
InChIKeyCOUDXLNSBVHMSM-UHFFFAOYSA-N
XLogP2.42
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone with MolForge

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Related Compounds

1,4-Bis(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazine
CID 134869364
6-methyl-1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine
CID 134914329
Methyl 1-chloro-4-(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazine-6-carboxylate
CID 139026857

Frequently Asked Questions

What is the IUPAC name of 1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone?
The IUPAC name of 1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone (CID 134869340) is 1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone.
What is the SMILES notation for 1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone?
The canonical SMILES for 1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone is CC(=O)N1CCc2c(C(F)(F)F)nnc(C(F)(F)F)c2C1.
What is the InChIKey of 1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone?
The InChIKey is COUDXLNSBVHMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6N3O/c1-5(21)20-3-2-6-7(4-20)9(11(15,16)17)19-18-8(6)10(12,13)14/h2-4H2,1H3.
What are the key properties of 1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone?
1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone has a molecular weight of 313.20 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,4-bis(trifluoromethyl)-7,8-dihydro-5H-pyrido[3,4-d]pyridazin-6-yl]ethanone is sourced from PubChem (CID 134869340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).