4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline

C16H22FNOS — CID 102898429

IUPAC4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(F)cc1SCC1CCC2(CCCCC2)O1
InChIInChI=1S/C16H22FNOS/c17-12-4-5-14(18)15(10-12)20-11-13-6-9-16(19-13)7-2-1-3-8-16/h4-5,10,13H,1-3,6-9,11,18H2
InChIKeyUTQOYWPXYWXMDV-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.38
Rot. Bonds3

About 4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline

4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline (PubChem CID 102898429) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is 4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
PubChem CID102898429
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(F)cc1SCC1CCC2(CCCCC2)O1
InChIInChI=1S/C16H22FNOS/c17-12-4-5-14(18)15(10-12)20-11-13-6-9-16(19-13)7-2-1-3-8-16/h4-5,10,13H,1-3,6-9,11,18H2
InChIKeyUTQOYWPXYWXMDV-UHFFFAOYSA-N
XLogP4.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)aniline
CID 102898380
3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
CID 102898379
4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896119
4-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896120
5-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896169
1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine
CID 102901168
2-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)-5-fluoroaniline
CID 43303936
2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)benzoic acid
CID 102896253
2-(azetidin-3-ylmethylsulfanyl)-4-fluoroaniline
CID 130531043
N-[(2,4-difluorophenyl)methyl]-1-(1-oxaspiro[4.5]decan-2-yl)methanamine
CID 102897175
4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79148989
2-[(4-fluoro-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102901535

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline (CID 102898429) is 4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline is Nc1ccc(F)cc1SCC1CCC2(CCCCC2)O1.
What is the InChIKey of 4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline?
The InChIKey is UTQOYWPXYWXMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c17-12-4-5-14(18)15(10-12)20-11-13-6-9-16(19-13)7-2-1-3-8-16/h4-5,10,13H,1-3,6-9,11,18H2.
What are the key properties of 4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline?
4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline has a molecular weight of 295.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 102898429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).