4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline

C13H16ClFN2O — CID 171781803

IUPAC4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline
SMILESNc1cc(N2CC3(CCOCC3)C2)c(Cl)cc1F
InChIInChI=1S/C13H16ClFN2O/c14-9-5-10(15)11(16)6-12(9)17-7-13(8-17)1-3-18-4-2-13/h5-6H,1-4,7-8,16H2
InChIKeyMITFSTZLZMPLDR-UHFFFAOYSA-N
MW270.73 g/mol
LogP2.68
Rot. Bonds1

About 4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline

4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline (PubChem CID 171781803) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline
PubChem CID171781803
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline
SMILESNc1cc(N2CC3(CCOCC3)C2)c(Cl)cc1F
InChIInChI=1S/C13H16ClFN2O/c14-9-5-10(15)11(16)6-12(9)17-7-13(8-17)1-3-18-4-2-13/h5-6H,1-4,7-8,16H2
InChIKeyMITFSTZLZMPLDR-UHFFFAOYSA-N
XLogP2.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 52.68
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 4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline?
The IUPAC name of 4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline (CID 171781803) is 4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline.
What is the SMILES notation for 4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline?
The canonical SMILES for 4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline is Nc1cc(N2CC3(CCOCC3)C2)c(Cl)cc1F.
What is the InChIKey of 4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline?
The InChIKey is MITFSTZLZMPLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c14-9-5-10(15)11(16)6-12(9)17-7-13(8-17)1-3-18-4-2-13/h5-6H,1-4,7-8,16H2.
What are the key properties of 4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline?
4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline has a molecular weight of 270.73 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-(7-oxa-2-azaspiro[3.5]nonan-2-yl)aniline is sourced from PubChem (CID 171781803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).