2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

C17H20F3N3O2 — CID 155284808

IUPAC2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(NCC(C)(C)O)nnc1-c1c(C)cc(C(F)(F)F)cc1O
InChIInChI=1S/C17H20F3N3O2/c1-9-5-11(17(18,19)20)7-12(24)14(9)15-10(2)6-13(22-23-15)21-8-16(3,4)25/h5-7,24-25H,8H2,1-4H3,(H,21,22)
InChIKeyNMDVSQXYQKOWON-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.67
Rot. Bonds4

About 2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 155284808) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID155284808
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(NCC(C)(C)O)nnc1-c1c(C)cc(C(F)(F)F)cc1O
InChIInChI=1S/C17H20F3N3O2/c1-9-5-11(17(18,19)20)7-12(24)14(9)15-10(2)6-13(22-23-15)21-8-16(3,4)25/h5-7,24-25H,8H2,1-4H3,(H,21,22)
InChIKeyNMDVSQXYQKOWON-UHFFFAOYSA-N
XLogP3.67
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[6-[[(2R)-2-hydroxypropyl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 156865338
2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 163200926
3-methyl-2-[6-[[(2S)-pyrrolidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284840
2,3-dimethyl-5-(trifluoromethyl)phenol
CID 130769403
3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284642
2-[6-[[(3R,6S)-6-(2-hydroxypropan-2-yl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140341
formic acid;3-(methoxymethyl)-2-[4-methyl-6-(piperidin-3-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178140760
2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 170259050
2-[6-[[(1S,2R,5R)-8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284737
3-methyl-2-[5-methyl-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 170258663
2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177105905

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 155284808) is 2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(NCC(C)(C)O)nnc1-c1c(C)cc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is NMDVSQXYQKOWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-9-5-11(17(18,19)20)7-12(24)14(9)15-10(2)6-13(22-23-15)21-8-16(3,4)25/h5-7,24-25H,8H2,1-4H3,(H,21,22).
What are the key properties of 2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 355.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-hydroxy-2-methylpropyl)amino]-4-methylpyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).