2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one

C13H17F3N2O2 — CID 109394027

IUPAC2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCC1CCC(O)(Cn2nc(C(F)(F)F)ccc2=O)CC1
InChIInChI=1S/C13H17F3N2O2/c1-9-4-6-12(20,7-5-9)8-18-11(19)3-2-10(17-18)13(14,15)16/h2-3,9,20H,4-8H2,1H3
InChIKeyOCYKVANJEGSSBY-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.20
Rot. Bonds2

About 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 109394027) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID109394027
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCC1CCC(O)(Cn2nc(C(F)(F)F)ccc2=O)CC1
InChIInChI=1S/C13H17F3N2O2/c1-9-4-6-12(20,7-5-9)8-18-11(19)3-2-10(17-18)13(14,15)16/h2-3,9,20H,4-8H2,1H3
InChIKeyOCYKVANJEGSSBY-UHFFFAOYSA-N
XLogP2.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Cyclopropyl-2-[(1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 56819802
2-[(1-Hydroxycyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one
CID 109394046
N-[2,2-difluoro-2-(1-hydroxycyclohexyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 138022375
N-[(1-hydroxycyclohexyl)methyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 64866558
N-[(1-hydroxycyclohexyl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 65113562
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 65119314
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 65119991
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 65120065
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 65123783
N-[(4-ethyl-1-hydroxycyclohexyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 65124210
2-[(1-Hydroxy-4-methylcyclohexyl)methyl]pyridazin-3-one
CID 99843558
6-Tert-butyl-2-[(1-hydroxycyclohexyl)methyl]pyridazin-3-one
CID 110928564

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 109394027) is 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one is CC1CCC(O)(Cn2nc(C(F)(F)F)ccc2=O)CC1.
What is the InChIKey of 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is OCYKVANJEGSSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-9-4-6-12(20,7-5-9)8-18-11(19)3-2-10(17-18)13(14,15)16/h2-3,9,20H,4-8H2,1H3.
What are the key properties of 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 290.28 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4-methylcyclohexyl)methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 109394027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).