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

C16H22FNOS — CID 102898379

IUPAC3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCC3(CCCCC3)O2)c(F)c1
InChIInChI=1S/C16H22FNOS/c17-14-10-12(18)4-5-15(14)20-11-13-6-9-16(19-13)7-2-1-3-8-16/h4-5,10,13H,1-3,6-9,11,18H2
InChIKeyPIPPQOHJJUBMQR-UHFFFAOYSA-N
MW295.42 g/mol
LogP4.38
Rot. Bonds3

About 3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline

3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline (PubChem CID 102898379) has the molecular formula C16H22FNOS and a molecular weight of 295.42 g/mol. Its IUPAC name is 3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
PubChem CID102898379
Molecular FormulaC16H22FNOS
Molecular Weight295.42 g/mol
Exact Mass295.14
IUPAC Name3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCC3(CCCCC3)O2)c(F)c1
InChIInChI=1S/C16H22FNOS/c17-14-10-12(18)4-5-15(14)20-11-13-6-9-16(19-13)7-2-1-3-8-16/h4-5,10,13H,1-3,6-9,11,18H2
InChIKeyPIPPQOHJJUBMQR-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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline (CID 102898379) is 3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline is Nc1ccc(SCC2CCC3(CCCCC3)O2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline?
The InChIKey is PIPPQOHJJUBMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNOS/c17-14-10-12(18)4-5-15(14)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 3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline?
3-fluoro-4-(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 3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 102898379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).