2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol

C12H14FN3O — CID 163690483

IUPAC2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol
SMILESOCCNc1cc(C2=CCC(F)C=C2)cnn1
InChIInChI=1S/C12H14FN3O/c13-11-3-1-9(2-4-11)10-7-12(14-5-6-17)16-15-8-10/h1-3,7-8,11,17H,4-6H2,(H,14,16)
InChIKeyJSOHURFGZIHWKZ-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.56
Rot. Bonds4

About 2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol

2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol (PubChem CID 163690483) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol
PubChem CID163690483
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol
SMILESOCCNc1cc(C2=CCC(F)C=C2)cnn1
InChIInChI=1S/C12H14FN3O/c13-11-3-1-9(2-4-11)10-7-12(14-5-6-17)16-15-8-10/h1-3,7-8,11,17H,4-6H2,(H,14,16)
InChIKeyJSOHURFGZIHWKZ-UHFFFAOYSA-N
XLogP1.56
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol?
The IUPAC name of 2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol (CID 163690483) is 2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol.
What is the SMILES notation for 2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol?
The canonical SMILES for 2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol is OCCNc1cc(C2=CCC(F)C=C2)cnn1.
What is the InChIKey of 2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol?
The InChIKey is JSOHURFGZIHWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c13-11-3-1-9(2-4-11)10-7-12(14-5-6-17)16-15-8-10/h1-3,7-8,11,17H,4-6H2,(H,14,16).
What are the key properties of 2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol?
2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol has a molecular weight of 235.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorocyclohexa-1,5-dien-1-yl)pyridazin-3-yl]amino]ethanol is sourced from PubChem (CID 163690483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).