2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane

C21H25F4N3O2 — CID 177136568

IUPAC2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane
SMILESCC.Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(/C=N/C2CCOCC2F)c(N)n1
InChIInChI=1S/C19H19F4N3O2.C2H6/c1-10-6-12(19(21,22)23)7-16(27)17(10)15-3-2-11(18(24)26-15)8-25-14-4-5-28-9-13(14)20;1-2/h2-3,6-8,13-14,27H,4-5,9H2,1H3,(H2,24,26);1-2H3/b25-8+;
InChIKeyWWMBBYPNIQHWNX-ZAFAKPCCSA-N
MW427.44 g/mol
LogP4.94
Rot. Bonds3

About 2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane

2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane (PubChem CID 177136568) has the molecular formula C21H25F4N3O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is 2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane.

Molecular Properties

Compound Name2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane
PubChem CID177136568
Molecular FormulaC21H25F4N3O2
Molecular Weight427.44 g/mol
Exact Mass427.19
IUPAC Name2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane
SMILESCC.Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(/C=N/C2CCOCC2F)c(N)n1
InChIInChI=1S/C19H19F4N3O2.C2H6/c1-10-6-12(19(21,22)23)7-16(27)17(10)15-3-2-11(18(24)26-15)8-25-14-4-5-28-9-13(14)20;1-2/h2-3,6-8,13-14,27H,4-5,9H2,1H3,(H2,24,26);1-2H3/b25-8+;
InChIKeyWWMBBYPNIQHWNX-ZAFAKPCCSA-N
XLogP4.94
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-amino-5-[[(3S,4R)-3-methyloxan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136373
acetylene;2-[6-amino-5-(methyliminomethyl)-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane;1-methylpyrrolidine
CID 177136430
2-[6-amino-5-[C-(1-hydroxyethyl)-N-(oxolan-3-yl)carbonimidoyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136305
4-[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]bicyclo[2.2.1]heptan-1-ol
CID 177136333
5-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-3-methyl-3-azabicyclo[3.1.0]hexan-2-one
CID 177136386
2-[6-amino-5-[[1-(fluoromethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136540
4-[[[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylideneamino]methyl]-1-methylpyrrolidin-2-one
CID 177136277
2-[6-amino-5-(3-oxabicyclo[3.1.0]hexan-6-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136148
1-[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-2-(oxolan-3-yl)pyrazolo[3,4-b]pyridin-3-yl]ethanone
CID 177136260
2-[6-amino-5-(6-oxaspiro[2.5]octan-2-yliminomethyl)pyrazin-2-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177136002
[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene-[(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methyl]azanium
CID 177136329
(5S)-5-[1-[2-amino-6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]ethylideneamino]piperidin-2-one
CID 177136205

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane?
The IUPAC name of 2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane (CID 177136568) is 2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane.
What is the SMILES notation for 2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane?
The canonical SMILES for 2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane is CC.Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(/C=N/C2CCOCC2F)c(N)n1.
What is the InChIKey of 2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane?
The InChIKey is WWMBBYPNIQHWNX-ZAFAKPCCSA-N. The full InChI is InChI=1S/C19H19F4N3O2.C2H6/c1-10-6-12(19(21,22)23)7-16(27)17(10)15-3-2-11(18(24)26-15)8-25-14-4-5-28-9-13(14)20;1-2/h2-3,6-8,13-14,27H,4-5,9H2,1H3,(H2,24,26);1-2H3/b25-8+;.
What are the key properties of 2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane?
2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane has a molecular weight of 427.44 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[(3-fluorooxan-4-yl)iminomethyl]-2-pyridinyl]-3-methyl-5-(trifluoromethyl)phenol;ethane is sourced from PubChem (CID 177136568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).