[3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine

C16H22FNO2S — CID 107665408

IUPAC[3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
SMILESNCc1ccc(OC2CCOC3(CCSCC3)C2)c(F)c1
InChIInChI=1S/C16H22FNO2S/c17-14-9-12(11-18)1-2-15(14)20-13-3-6-19-16(10-13)4-7-21-8-5-16/h1-2,9,13H,3-8,10-11,18H2
InChIKeyILLWXYQWXUOJJG-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.11
Rot. Bonds3

About [3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine

[3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine (PubChem CID 107665408) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is [3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
PubChem CID107665408
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name[3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
SMILESNCc1ccc(OC2CCOC3(CCSCC3)C2)c(F)c1
InChIInChI=1S/C16H22FNO2S/c17-14-9-12(11-18)1-2-15(14)20-13-3-6-19-16(10-13)4-7-21-8-5-16/h1-2,9,13H,3-8,10-11,18H2
InChIKeyILLWXYQWXUOJJG-UHFFFAOYSA-N
XLogP3.11
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-chloro-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 79899571
[5-bromo-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 79899567
[4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-3-fluorophenyl]methanol
CID 107690992
2-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]ethanamine
CID 79908189
4-(2,5-dimethylphenoxy)-1-oxa-9-thiaspiro[5.5]undecane
CID 81005535
5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
CID 103482994
2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)ethanamine
CID 79893870
3-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
CID 104831308
N-methyl-1-[2-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine
CID 79899824
[5-chloro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)phenyl]methanol
CID 79893844
2,5-difluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)aniline
CID 79905124
4-(3-bromo-5-fluorophenoxy)-1-oxa-9-thiaspiro[5.5]undecane
CID 81332278

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine?
The IUPAC name of [3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine (CID 107665408) is [3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine.
What is the SMILES notation for [3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine?
The canonical SMILES for [3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine is NCc1ccc(OC2CCOC3(CCSCC3)C2)c(F)c1.
What is the InChIKey of [3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine?
The InChIKey is ILLWXYQWXUOJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c17-14-9-12(11-18)1-2-15(14)20-13-3-6-19-16(10-13)4-7-21-8-5-16/h1-2,9,13H,3-8,10-11,18H2.
What are the key properties of [3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine?
[3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine has a molecular weight of 311.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(1-oxa-9-thiaspiro[5.5]undecan-4-yloxy)phenyl]methanamine is sourced from PubChem (CID 107665408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).