2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol

C14H11F3N2O — CID 172621306

IUPAC2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
SMILESC=Cc1cnnc(-c2c(C)cc(C(F)(F)F)cc2O)c1
InChIInChI=1S/C14H11F3N2O/c1-3-9-5-11(19-18-7-9)13-8(2)4-10(6-12(13)20)14(15,16)17/h3-7,20H,1H2,2H3
InChIKeyDXUMYYUCQZXYMD-UHFFFAOYSA-N
MW280.25 g/mol
LogP3.82
Rot. Bonds2

About 2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol

2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 172621306) has the molecular formula C14H11F3N2O and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
PubChem CID172621306
Molecular FormulaC14H11F3N2O
Molecular Weight280.25 g/mol
Exact Mass280.08
IUPAC Name2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
SMILESC=Cc1cnnc(-c2c(C)cc(C(F)(F)F)cc2O)c1
InChIInChI=1S/C14H11F3N2O/c1-3-9-5-11(19-18-7-9)13-8(2)4-10(6-12(13)20)14(15,16)17/h3-7,20H,1H2,2H3
InChIKeyDXUMYYUCQZXYMD-UHFFFAOYSA-N
XLogP3.82
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol (CID 172621306) is 2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol is C=Cc1cnnc(-c2c(C)cc(C(F)(F)F)cc2O)c1.
What is the InChIKey of 2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is DXUMYYUCQZXYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O/c1-3-9-5-11(19-18-7-9)13-8(2)4-10(6-12(13)20)14(15,16)17/h3-7,20H,1H2,2H3.
What are the key properties of 2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol?
2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 280.25 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethenylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 172621306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).