2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol

C14H13F3N2O — CID 155324090

IUPAC2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1C
InChIInChI=1S/C14H13F3N2O/c1-7-5-11(19-18-9(7)3)13-8(2)4-10(6-12(13)20)14(15,16)17/h4-6,20H,1-3H3
InChIKeyLTOBOWBRXQNDKV-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.79
Rot. Bonds1

About 2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol

2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 155324090) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
PubChem CID155324090
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1C
InChIInChI=1S/C14H13F3N2O/c1-7-5-11(19-18-9(7)3)13-8(2)4-10(6-12(13)20)14(15,16)17/h4-6,20H,1-3H3
InChIKeyLTOBOWBRXQNDKV-UHFFFAOYSA-N
XLogP3.79
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol (CID 155324090) is 2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(-c2c(C)cc(C(F)(F)F)cc2O)nnc1C.
What is the InChIKey of 2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is LTOBOWBRXQNDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-7-5-11(19-18-9(7)3)13-8(2)4-10(6-12(13)20)14(15,16)17/h4-6,20H,1-3H3.
What are the key properties of 2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol?
2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 282.27 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylpyridazin-3-yl)-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155324090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).