4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline

C15H21FN2O2S — CID 123696752

IUPAC4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline
SMILESCC1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCCC2)CN1
InChIInChI=1S/C15H21FN2O2S/c1-14(12-8-11(17)4-5-13(12)16)10-21(19,20)15(9-18-14)6-2-3-7-15/h4-5,8,18H,2-3,6-7,9-10,17H2,1H3
InChIKeyWERZDCFJOUNOOR-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.95
Rot. Bonds1

About 4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline

4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline (PubChem CID 123696752) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline.

Molecular Properties

Compound Name4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline
PubChem CID123696752
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline
SMILESCC1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCCC2)CN1
InChIInChI=1S/C15H21FN2O2S/c1-14(12-8-11(17)4-5-13(12)16)10-21(19,20)15(9-18-14)6-2-3-7-15/h4-5,8,18H,2-3,6-7,9-10,17H2,1H3
InChIKeyWERZDCFJOUNOOR-UHFFFAOYSA-N
XLogP1.95
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline?
The IUPAC name of 4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline (CID 123696752) is 4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline.
What is the SMILES notation for 4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline?
The canonical SMILES for 4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline is CC1(c2cc(N)ccc2F)CS(=O)(=O)C2(CCCC2)CN1.
What is the InChIKey of 4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline?
The InChIKey is WERZDCFJOUNOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c1-14(12-8-11(17)4-5-13(12)16)10-21(19,20)15(9-18-14)6-2-3-7-15/h4-5,8,18H,2-3,6-7,9-10,17H2,1H3.
What are the key properties of 4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline?
4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline has a molecular weight of 312.41 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]decan-8-yl)aniline is sourced from PubChem (CID 123696752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).