2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol

C13H12F3N3O2 — CID 133418614

IUPAC2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol
SMILESCOc1cc(CNc2ccc(C(F)(F)F)nn2)ccc1O
InChIInChI=1S/C13H12F3N3O2/c1-21-10-6-8(2-3-9(10)20)7-17-12-5-4-11(18-19-12)13(14,15)16/h2-6,20H,7H2,1H3,(H,17,19)
InChIKeyRKKDBOVMWLPKJR-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.82
Rot. Bonds4

About 2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol

2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol (PubChem CID 133418614) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol
PubChem CID133418614
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol
SMILESCOc1cc(CNc2ccc(C(F)(F)F)nn2)ccc1O
InChIInChI=1S/C13H12F3N3O2/c1-21-10-6-8(2-3-9(10)20)7-17-12-5-4-11(18-19-12)13(14,15)16/h2-6,20H,7H2,1H3,(H,17,19)
InChIKeyRKKDBOVMWLPKJR-UHFFFAOYSA-N
XLogP2.82
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-methoxynaphthalen-2-yl)methyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 100660094
N-[(3,5-dimethylphenyl)methyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 138043417
2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol
CID 115875586
4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-methoxyphenol;hydrochloride
CID 126965279
2-methoxy-4-[(3,4,5-trifluoroanilino)methyl]phenol
CID 62809836
4-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-methoxyphenol
CID 114254373
N-[(2-ethyl-4-methoxyphenyl)methyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 100629105
4-[(3-hydroxy-4-methoxyanilino)methyl]-2-methoxyphenol
CID 43743646
2-methoxy-4-[(4-methylanilino)methyl]phenol
CID 4093534
2-[(4-hydroxy-3-methoxyphenyl)methylamino]-4-methylphenol
CID 83320633
4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol
CID 107572501
1-cyclopropyl-3-[6-[(3,4-dimethoxyphenyl)methylamino]pyridazin-3-yl]urea
CID 113043387

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol?
The IUPAC name of 2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol (CID 133418614) is 2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol?
The canonical SMILES for 2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol is COc1cc(CNc2ccc(C(F)(F)F)nn2)ccc1O.
What is the InChIKey of 2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol?
The InChIKey is RKKDBOVMWLPKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-21-10-6-8(2-3-9(10)20)7-17-12-5-4-11(18-19-12)13(14,15)16/h2-6,20H,7H2,1H3,(H,17,19).
What are the key properties of 2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol?
2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol has a molecular weight of 299.25 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol is sourced from PubChem (CID 133418614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).