4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline

C14H19FN2O3 — CID 107259477

IUPAC4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline
SMILESCOc1cc(N2CCCC3(C2)OCCO3)c(F)cc1N
InChIInChI=1S/C14H19FN2O3/c1-18-13-8-12(10(15)7-11(13)16)17-4-2-3-14(9-17)19-5-6-20-14/h7-8H,2-6,9,16H2,1H3
InChIKeyGQIFHNICWYUPGC-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.76
Rot. Bonds2

About 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline

4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline (PubChem CID 107259477) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline.

Molecular Properties

Compound Name4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline
PubChem CID107259477
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline
SMILESCOc1cc(N2CCCC3(C2)OCCO3)c(F)cc1N
InChIInChI=1S/C14H19FN2O3/c1-18-13-8-12(10(15)7-11(13)16)17-4-2-3-14(9-17)19-5-6-20-14/h7-8H,2-6,9,16H2,1H3
InChIKeyGQIFHNICWYUPGC-UHFFFAOYSA-N
XLogP1.76
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline?
The IUPAC name of 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline (CID 107259477) is 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline.
What is the SMILES notation for 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline?
The canonical SMILES for 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline is COc1cc(N2CCCC3(C2)OCCO3)c(F)cc1N.
What is the InChIKey of 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline?
The InChIKey is GQIFHNICWYUPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-18-13-8-12(10(15)7-11(13)16)17-4-2-3-14(9-17)19-5-6-20-14/h7-8H,2-6,9,16H2,1H3.
What are the key properties of 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline?
4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline has a molecular weight of 282.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-5-fluoro-2-methoxyaniline is sourced from PubChem (CID 107259477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).