ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate

C17H19F3N2O3 — CID 162363988

IUPACethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)CC)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C17H19F3N2O3/c1-4-10(3)15-13-8-11(17(18,19)20)6-7-12(13)16(24)22(21-15)9-14(23)25-5-2/h6-8,10H,4-5,9H2,1-3H3
InChIKeyHQAWHPPKUCNHCJ-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.49
Rot. Bonds5

About ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate

ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate (PubChem CID 162363988) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
PubChem CID162363988
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Nameethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)CC)c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C17H19F3N2O3/c1-4-10(3)15-13-8-11(17(18,19)20)6-7-12(13)16(24)22(21-15)9-14(23)25-5-2/h6-8,10H,4-5,9H2,1-3H3
InChIKeyHQAWHPPKUCNHCJ-UHFFFAOYSA-N
XLogP3.49
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate (CID 162363988) is ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate is CCOC(=O)Cn1nc(C(C)CC)c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate?
The InChIKey is HQAWHPPKUCNHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-4-10(3)15-13-8-11(17(18,19)20)6-7-12(13)16(24)22(21-15)9-14(23)25-5-2/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate?
ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate has a molecular weight of 356.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-butan-2-yl-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate is sourced from PubChem (CID 162363988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).