N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C13H14F2N2OS — CID 106297691

IUPACN-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESFc1ccc(F)c(NC2=NC3(CCOCC3)CS2)c1
InChIInChI=1S/C13H14F2N2OS/c14-9-1-2-10(15)11(7-9)16-12-17-13(8-19-12)3-5-18-6-4-13/h1-2,7H,3-6,8H2,(H,16,17)
InChIKeySZBVAXUDLUCFBM-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.03
Rot. Bonds1

About N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 106297691) has the molecular formula C13H14F2N2OS and a molecular weight of 284.33 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID106297691
Molecular FormulaC13H14F2N2OS
Molecular Weight284.33 g/mol
Exact Mass284.08
IUPAC NameN-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESFc1ccc(F)c(NC2=NC3(CCOCC3)CS2)c1
InChIInChI=1S/C13H14F2N2OS/c14-9-1-2-10(15)11(7-9)16-12-17-13(8-19-12)3-5-18-6-4-13/h1-2,7H,3-6,8H2,(H,16,17)
InChIKeySZBVAXUDLUCFBM-UHFFFAOYSA-N
XLogP3.03
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 106297691) is N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is Fc1ccc(F)c(NC2=NC3(CCOCC3)CS2)c1.
What is the InChIKey of N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is SZBVAXUDLUCFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2OS/c14-9-1-2-10(15)11(7-9)16-12-17-13(8-19-12)3-5-18-6-4-13/h1-2,7H,3-6,8H2,(H,16,17).
What are the key properties of N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 284.33 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 106297691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).