2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one

C14H13F3N2O2 — CID 62924270

IUPAC2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13F3N2O2/c1-9-5-6-13(21)19(18-9)8-12(20)10-3-2-4-11(7-10)14(15,16)17/h2-7,12,20H,8H2,1H3
InChIKeyWOGMSNTUIQKABY-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.30
Rot. Bonds3

About 2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one

2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one (PubChem CID 62924270) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one
PubChem CID62924270
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(CC(O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13F3N2O2/c1-9-5-6-13(21)19(18-9)8-12(20)10-3-2-4-11(7-10)14(15,16)17/h2-7,12,20H,8H2,1H3
InChIKeyWOGMSNTUIQKABY-UHFFFAOYSA-N
XLogP2.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one (CID 62924270) is 2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(CC(O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one?
The InChIKey is WOGMSNTUIQKABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-9-5-6-13(21)19(18-9)8-12(20)10-3-2-4-11(7-10)14(15,16)17/h2-7,12,20H,8H2,1H3.
What are the key properties of 2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one?
2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one has a molecular weight of 298.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 62924270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).