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

C12H10F3N3O — CID 115875586

IUPAC2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol
SMILESOc1ccccc1CNc1ccc(C(F)(F)F)nn1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)10-5-6-11(18-17-10)16-7-8-3-1-2-4-9(8)19/h1-6,19H,7H2,(H,16,18)
InChIKeyIHWUDPWOGBMWTR-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.81
Rot. Bonds3

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

2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol (PubChem CID 115875586) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol
PubChem CID115875586
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC Name2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol
SMILESOc1ccccc1CNc1ccc(C(F)(F)F)nn1
InChIInChI=1S/C12H10F3N3O/c13-12(14,15)10-5-6-11(18-17-10)16-7-8-3-1-2-4-9(8)19/h1-6,19H,7H2,(H,16,18)
InChIKeyIHWUDPWOGBMWTR-UHFFFAOYSA-N
XLogP2.81
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenyl]methanesulfonamide
CID 75470606
2-methoxy-4-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol
CID 133418614
N-[(3,5-dimethylphenyl)methyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 138043417
4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol
CID 106842692
6-[[2-(trifluoromethyl)phenyl]methylamino]pyridazine-3-carboxamide
CID 79109187
N-(furan-3-ylmethyl)-6-(trifluoromethyl)pyridazin-3-amine
CID 115875571
N-[(2-ethyl-4-methoxyphenyl)methyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 100629105
2,2-dimethyl-3-phenyl-4-[[6-(trifluoromethyl)pyridazin-3-yl]amino]butan-1-ol
CID 133421830
N-(3-methylbut-2-enyl)-6-(trifluoromethyl)pyridazin-3-amine
CID 103525202
N-[1-(2-methoxyphenyl)-2-methylpropan-2-yl]-6-(trifluoromethyl)pyridazin-3-amine
CID 133419788
2-ethyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]butan-1-ol
CID 103880439
5-[[6-(trifluoromethyl)pyridazin-3-yl]amino]pentan-2-ol
CID 107269138

Frequently Asked Questions

What is the IUPAC name of 2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol (CID 115875586) is 2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol is Oc1ccccc1CNc1ccc(C(F)(F)F)nn1.
What is the InChIKey of 2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol?
The InChIKey is IHWUDPWOGBMWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c13-12(14,15)10-5-6-11(18-17-10)16-7-8-3-1-2-4-9(8)19/h1-6,19H,7H2,(H,16,18).
What are the key properties of 2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol?
2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol has a molecular weight of 269.23 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]phenol is sourced from PubChem (CID 115875586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).