4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol

C13H17FN2O — CID 105364646

IUPAC4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol
SMILESOc1ccc(NC2CCN3CCC2C3)cc1F
InChIInChI=1S/C13H17FN2O/c14-11-7-10(1-2-13(11)17)15-12-4-6-16-5-3-9(12)8-16/h1-2,7,9,12,15,17H,3-6,8H2
InChIKeyCIDNPDMUTZTEKV-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.04
Rot. Bonds2

About 4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol

4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol (PubChem CID 105364646) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol.

Molecular Properties

Compound Name4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol
PubChem CID105364646
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol
SMILESOc1ccc(NC2CCN3CCC2C3)cc1F
InChIInChI=1S/C13H17FN2O/c14-11-7-10(1-2-13(11)17)15-12-4-6-16-5-3-9(12)8-16/h1-2,7,9,12,15,17H,3-6,8H2
InChIKeyCIDNPDMUTZTEKV-UHFFFAOYSA-N
XLogP2.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol?
The IUPAC name of 4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol (CID 105364646) is 4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol.
What is the SMILES notation for 4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol?
The canonical SMILES for 4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol is Oc1ccc(NC2CCN3CCC2C3)cc1F.
What is the InChIKey of 4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol?
The InChIKey is CIDNPDMUTZTEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c14-11-7-10(1-2-13(11)17)15-12-4-6-16-5-3-9(12)8-16/h1-2,7,9,12,15,17H,3-6,8H2.
What are the key properties of 4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol?
4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol has a molecular weight of 236.29 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol is sourced from PubChem (CID 105364646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).