4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one

C10H11F3N2O — CID 43153243

IUPAC4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one
SMILESO=c1[nH]nc2c(c1C(F)(F)F)CCCCC2
InChIInChI=1S/C10H11F3N2O/c11-10(12,13)8-6-4-2-1-3-5-7(6)14-15-9(8)16/h1-5H2,(H,15,16)
InChIKeyBRJHASOPJZMBLA-UHFFFAOYSA-N
MW232.20 g/mol
LogP2.06
Rot. Bonds

About 4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one

4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one (PubChem CID 43153243) has the molecular formula C10H11F3N2O and a molecular weight of 232.20 g/mol. Its IUPAC name is 4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one.

Molecular Properties

Compound Name4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one
PubChem CID43153243
Molecular FormulaC10H11F3N2O
Molecular Weight232.20 g/mol
Exact Mass232.08
IUPAC Name4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one
SMILESO=c1[nH]nc2c(c1C(F)(F)F)CCCCC2
InChIInChI=1S/C10H11F3N2O/c11-10(12,13)8-6-4-2-1-3-5-7(6)14-15-9(8)16/h1-5H2,(H,15,16)
InChIKeyBRJHASOPJZMBLA-UHFFFAOYSA-N
XLogP2.06
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one?
The IUPAC name of 4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one (CID 43153243) is 4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one.
What is the SMILES notation for 4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one?
The canonical SMILES for 4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one is O=c1[nH]nc2c(c1C(F)(F)F)CCCCC2.
What is the InChIKey of 4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one?
The InChIKey is BRJHASOPJZMBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O/c11-10(12,13)8-6-4-2-1-3-5-7(6)14-15-9(8)16/h1-5H2,(H,15,16).
What are the key properties of 4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one?
4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one has a molecular weight of 232.20 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-2,5,6,7,8,9-hexahydrocyclohepta[c]pyridazin-3-one is sourced from PubChem (CID 43153243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).