N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine

C12H19F3N2OS — CID 115361647

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
SMILESFC(F)(F)COCCNC1=NCC2(CCCC2)CS1
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)8-18-6-5-16-10-17-7-11(9-19-10)3-1-2-4-11/h1-9H2,(H,16,17)
InChIKeyPCFOIAJAITVZBS-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.82
Rot. Bonds4

About N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine

N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine (PubChem CID 115361647) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
PubChem CID115361647
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
SMILESFC(F)(F)COCCNC1=NCC2(CCCC2)CS1
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)8-18-6-5-16-10-17-7-11(9-19-10)3-1-2-4-11/h1-9H2,(H,16,17)
InChIKeyPCFOIAJAITVZBS-UHFFFAOYSA-N
XLogP2.82
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967901
N-[2-(2,2-difluoroethoxy)ethyl]-5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 105916872
N-[2-(2,2-difluoroethoxy)ethyl]-5-propyl-4,5-dihydro-1,3-thiazol-2-amine
CID 105916886
5-cyclopropyl-N-[2-(2,2-difluoroethoxy)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 105916890
N-[2-(2,2-difluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 105916897
5,5-diethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-dihydro-1,3-thiazin-2-amine
CID 106250918
5-pentan-3-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 106285293
5-(2,2-dimethylpropyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 107154414
5-(2-methylpropyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 107154415
N-[2-(2,2-difluoroethoxy)ethyl]-5-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 114128335
N-[2-(2,2-difluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 114128337
N-[2-(2,2-difluoroethoxy)ethyl]-5,5-diethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 114164256

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine (CID 115361647) is N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine is FC(F)(F)COCCNC1=NCC2(CCCC2)CS1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
The InChIKey is PCFOIAJAITVZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c13-12(14,15)8-18-6-5-16-10-17-7-11(9-19-10)3-1-2-4-11/h1-9H2,(H,16,17).
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine?
N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine has a molecular weight of 296.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine is sourced from PubChem (CID 115361647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).