3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol

C14H9F6N3O — CID 155305798

IUPAC3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESC=Nc1nnc(-c2c(C)cc(C(F)(F)F)cc2O)cc1C(F)(F)F
InChIInChI=1S/C14H9F6N3O/c1-6-3-7(13(15,16)17)4-10(24)11(6)9-5-8(14(18,19)20)12(21-2)23-22-9/h3-5,24H,2H2,1H3
InChIKeyWFLHXXSOBCTKJE-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.53
Rot. Bonds2

About 3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155305798) has the molecular formula C14H9F6N3O and a molecular weight of 349.23 g/mol. Its IUPAC name is 3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155305798
Molecular FormulaC14H9F6N3O
Molecular Weight349.23 g/mol
Exact Mass349.06
IUPAC Name3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESC=Nc1nnc(-c2c(C)cc(C(F)(F)F)cc2O)cc1C(F)(F)F
InChIInChI=1S/C14H9F6N3O/c1-6-3-7(13(15,16)17)4-10(24)11(6)9-5-8(14(18,19)20)12(21-2)23-22-9/h3-5,24H,2H2,1H3
InChIKeyWFLHXXSOBCTKJE-UHFFFAOYSA-N
XLogP4.53
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[6-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284812
2,3-dimethyl-5-(trifluoromethyl)phenol
CID 130769403
2-[7-(2-hydroxypropyl)pyrrolo[2,3-c]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 172624548
3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177105946
2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 163200926
N-[4-methyl-6-[4-(trifluoromethyl)-3-pyridinyl]pyridazin-3-yl]methanimine
CID 164557635
2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177105905
3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284541
2-[6-[[(3S,6R)-6-(hydroxymethyl)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284595
2-[5-(hydroxymethyl)-6-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 170764620
2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 169189947
ethane;3-methyl-2-(2-methylpyrazolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)phenol
CID 177136418

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155305798) is 3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol is C=Nc1nnc(-c2c(C)cc(C(F)(F)F)cc2O)cc1C(F)(F)F.
What is the InChIKey of 3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is WFLHXXSOBCTKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N3O/c1-6-3-7(13(15,16)17)4-10(24)11(6)9-5-8(14(18,19)20)12(21-2)23-22-9/h3-5,24H,2H2,1H3.
What are the key properties of 3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 349.23 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-(methylideneamino)-5-(trifluoromethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155305798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).