N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C14H17FN2OS — CID 106298290

IUPACN-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1c(F)cccc1NC1=NC2(CCOCC2)CS1
InChIInChI=1S/C14H17FN2OS/c1-10-11(15)3-2-4-12(10)16-13-17-14(9-19-13)5-7-18-8-6-14/h2-4H,5-9H2,1H3,(H,16,17)
InChIKeyOUDXFOLJFMBSAL-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.20
Rot. Bonds1

About N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 106298290) has the molecular formula C14H17FN2OS and a molecular weight of 280.37 g/mol. Its IUPAC name is N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID106298290
Molecular FormulaC14H17FN2OS
Molecular Weight280.37 g/mol
Exact Mass280.10
IUPAC NameN-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESCc1c(F)cccc1NC1=NC2(CCOCC2)CS1
InChIInChI=1S/C14H17FN2OS/c1-10-11(15)3-2-4-12(10)16-13-17-14(9-19-13)5-7-18-8-6-14/h2-4H,5-9H2,1H3,(H,16,17)
InChIKeyOUDXFOLJFMBSAL-UHFFFAOYSA-N
XLogP3.20
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 106298290) is N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is Cc1c(F)cccc1NC1=NC2(CCOCC2)CS1.
What is the InChIKey of N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is OUDXFOLJFMBSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2OS/c1-10-11(15)3-2-4-12(10)16-13-17-14(9-19-13)5-7-18-8-6-14/h2-4H,5-9H2,1H3,(H,16,17).
What are the key properties of N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 280.37 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-2-methylphenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 106298290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).