2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one

C12H11F3N2O2 — CID 166874652

IUPAC2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one
SMILESCCn1nc(CO)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C12H11F3N2O2/c1-2-17-11(19)8-4-3-7(12(13,14)15)5-9(8)10(6-18)16-17/h3-5,18H,2,6H2,1H3
InChIKeyZAISSPHXSNBOBB-UHFFFAOYSA-N
MW272.23 g/mol
LogP1.93
Rot. Bonds2

About 2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one

2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one (PubChem CID 166874652) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one.

Molecular Properties

Compound Name2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one
PubChem CID166874652
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one
SMILESCCn1nc(CO)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C12H11F3N2O2/c1-2-17-11(19)8-4-3-7(12(13,14)15)5-9(8)10(6-18)16-17/h3-5,18H,2,6H2,1H3
InChIKeyZAISSPHXSNBOBB-UHFFFAOYSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162731940
ethyl 2-[4-(1-methoxyethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162364127
2-ethyl-4-propan-2-yl-6-(trifluoromethyl)phthalazin-1-one;N-(4-methylcyclohexyl)formamide
CID 162364304
ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162363988
methyl 2-[1-ethyl-7-(2-fluoropropan-2-yl)-4-oxocinnolin-3-yl]acetate
CID 163219127
3-ethyl-2-methyl-6-(trifluoromethyl)indazole
CID 59514322
4-(aminomethyl)-2-ethylphthalazin-1-one
CID 819195
4-benzyl-2-ethylphthalazin-1-one
CID 18336950
2-[1-ethyl-4-oxo-7-(trifluoromethyl)cinnolin-3-yl]-N-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)acetamide
CID 163219141
N-[1-ethyl-5-(trifluoromethyl)indazol-3-yl]-1,3-thiazol-2-amine
CID 58990910
N-[(3S)-1-ethyl-2-oxopiperidin-3-yl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 166874718
N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162363968

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one?
The IUPAC name of 2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one (CID 166874652) is 2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one.
What is the SMILES notation for 2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one?
The canonical SMILES for 2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one is CCn1nc(CO)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of 2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one?
The InChIKey is ZAISSPHXSNBOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-2-17-11(19)8-4-3-7(12(13,14)15)5-9(8)10(6-18)16-17/h3-5,18H,2,6H2,1H3.
What are the key properties of 2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one?
2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one has a molecular weight of 272.23 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one is sourced from PubChem (CID 166874652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).