3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline

C13H17FN2O — CID 81312056

IUPAC3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline
SMILESNc1cccc(F)c1N1CC2(CCOCC2)C1
InChIInChI=1S/C13H17FN2O/c14-10-2-1-3-11(15)12(10)16-8-13(9-16)4-6-17-7-5-13/h1-3H,4-9,15H2
InChIKeySPNTUBGELWNPLN-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.02
Rot. Bonds1

About 3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline

3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline (PubChem CID 81312056) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline
PubChem CID81312056
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline
SMILESNc1cccc(F)c1N1CC2(CCOCC2)C1
InChIInChI=1S/C13H17FN2O/c14-10-2-1-3-11(15)12(10)16-8-13(9-16)4-6-17-7-5-13/h1-3H,4-9,15H2
InChIKeySPNTUBGELWNPLN-UHFFFAOYSA-N
XLogP2.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline?
The IUPAC name of 3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline (CID 81312056) is 3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline.
What is the SMILES notation for 3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline?
The canonical SMILES for 3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline is Nc1cccc(F)c1N1CC2(CCOCC2)C1.
What is the InChIKey of 3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline?
The InChIKey is SPNTUBGELWNPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c14-10-2-1-3-11(15)12(10)16-8-13(9-16)4-6-17-7-5-13/h1-3H,4-9,15H2.
What are the key properties of 3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline?
3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline has a molecular weight of 236.29 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline is sourced from PubChem (CID 81312056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).