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

C20H18F3N3O — CID 177105905

IUPAC2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(CNCc2ccccc2)nn1
InChIInChI=1S/C20H18F3N3O/c1-13-9-15(20(21,22)23)10-18(27)19(13)17-8-7-16(25-26-17)12-24-11-14-5-3-2-4-6-14/h2-10,24,27H,11-12H2,1H3
InChIKeyIACJLGQWJXUPME-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.47
Rot. Bonds5

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

2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 177105905) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID177105905
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(CNCc2ccccc2)nn1
InChIInChI=1S/C20H18F3N3O/c1-13-9-15(20(21,22)23)10-18(27)19(13)17-8-7-16(25-26-17)12-24-11-14-5-3-2-4-6-14/h2-10,24,27H,11-12H2,1H3
InChIKeyIACJLGQWJXUPME-UHFFFAOYSA-N
XLogP4.47
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177105941
3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177105946
3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidin-2-one
CID 177105928
3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione
CID 177105871
3-methyl-2-[6-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284812
2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 163200926
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865
2-[6-[2-[[ethyl(methyl)amino]methyl]-1-hydroxybutyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 169189947
3-methyl-2-[6-[[(2S)-pyrrolidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284840
N-[(6-iodopyridazin-3-yl)methyl]-1-phenylmethanamine
CID 87465536
2-[6-[(3-hydroxycyclohexyl)amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284560
3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155319514

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 177105905) is 2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(CNCc2ccccc2)nn1.
What is the InChIKey of 2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is IACJLGQWJXUPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-13-9-15(20(21,22)23)10-18(27)19(13)17-8-7-16(25-26-17)12-24-11-14-5-3-2-4-6-14/h2-10,24,27H,11-12H2,1H3.
What are the key properties of 2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 373.38 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177105905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).