N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

C13H13F3N2OS — CID 106298664

IUPACN-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESFc1cc(F)c(NC2=NC3(CCOCC3)CS2)c(F)c1
InChIInChI=1S/C13H13F3N2OS/c14-8-5-9(15)11(10(16)6-8)17-12-18-13(7-20-12)1-3-19-4-2-13/h5-6H,1-4,7H2,(H,17,18)
InChIKeyHNPWKFAQMMPBHK-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.17
Rot. Bonds1

About N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine

N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (PubChem CID 106298664) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.

Molecular Properties

Compound NameN-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
PubChem CID106298664
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC NameN-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine
SMILESFc1cc(F)c(NC2=NC3(CCOCC3)CS2)c(F)c1
InChIInChI=1S/C13H13F3N2OS/c14-8-5-9(15)11(10(16)6-8)17-12-18-13(7-20-12)1-3-19-4-2-13/h5-6H,1-4,7H2,(H,17,18)
InChIKeyHNPWKFAQMMPBHK-UHFFFAOYSA-N
XLogP3.17
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The IUPAC name of N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine (CID 106298664) is N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine.
What is the SMILES notation for N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The canonical SMILES for N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is Fc1cc(F)c(NC2=NC3(CCOCC3)CS2)c(F)c1.
What is the InChIKey of N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
The InChIKey is HNPWKFAQMMPBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c14-8-5-9(15)11(10(16)6-8)17-12-18-13(7-20-12)1-3-19-4-2-13/h5-6H,1-4,7H2,(H,17,18).
What are the key properties of N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine?
N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine has a molecular weight of 302.32 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,6-trifluorophenyl)-8-oxa-3-thia-1-azaspiro[4.5]dec-1-en-2-amine is sourced from PubChem (CID 106298664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).