4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline

C12H15FN2O2 — CID 21105431

IUPAC4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline
SMILESNc1ccc(N2CCC3(C2)OCCO3)c(F)c1
InChIInChI=1S/C12H15FN2O2/c13-10-7-9(14)1-2-11(10)15-4-3-12(8-15)16-5-6-17-12/h1-2,7H,3-6,8,14H2
InChIKeyKGLIWRASJHGNGG-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.36
Rot. Bonds1

About 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline

4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline (PubChem CID 21105431) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline
PubChem CID21105431
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline
SMILESNc1ccc(N2CCC3(C2)OCCO3)c(F)c1
InChIInChI=1S/C12H15FN2O2/c13-10-7-9(14)1-2-11(10)15-4-3-12(8-15)16-5-6-17-12/h1-2,7H,3-6,8,14H2
InChIKeyKGLIWRASJHGNGG-UHFFFAOYSA-N
XLogP1.36
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline?
The IUPAC name of 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline (CID 21105431) is 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline.
What is the SMILES notation for 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline?
The canonical SMILES for 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline is Nc1ccc(N2CCC3(C2)OCCO3)c(F)c1.
What is the InChIKey of 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline?
The InChIKey is KGLIWRASJHGNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c13-10-7-9(14)1-2-11(10)15-4-3-12(8-15)16-5-6-17-12/h1-2,7H,3-6,8,14H2.
What are the key properties of 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline?
4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline has a molecular weight of 238.26 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-3-fluoroaniline is sourced from PubChem (CID 21105431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).