N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C13H21F3N2OS — CID 103967901

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFC(F)(F)COCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C13H21F3N2OS/c14-13(15,16)9-19-7-6-17-11-18-8-12(10-20-11)4-2-1-3-5-12/h1-10H2,(H,17,18)
InChIKeyUMCATKDJNHZHQA-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.21
Rot. Bonds4

About N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103967901) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103967901
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFC(F)(F)COCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C13H21F3N2OS/c14-13(15,16)9-19-7-6-17-11-18-8-12(10-20-11)4-2-1-3-5-12/h1-10H2,(H,17,18)
InChIKeyUMCATKDJNHZHQA-UHFFFAOYSA-N
XLogP3.21
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.21
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-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103968008
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]-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-(2,2-dimethylpropyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 107154414
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
N-[2-(2,2,2-trifluoroethoxy)ethyl]-7-thia-9-azaspiro[4.5]dec-8-en-8-amine
CID 115361647
N-(2-methoxyethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967543
N-(1-methoxypropan-2-yl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967571
N-(2-morpholin-4-ylethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967625
N-[2-(2-methoxyethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967803

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103967901) is N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is FC(F)(F)COCCNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is UMCATKDJNHZHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c14-13(15,16)9-19-7-6-17-11-18-8-12(10-20-11)4-2-1-3-5-12/h1-10H2,(H,17,18).
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 310.39 g/mol, XLogP of 3.21, 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]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103967901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).