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

C12H18F4N2S — CID 106294928

IUPACN-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFC(F)C(F)(F)CNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C12H18F4N2S/c13-9(14)12(15,16)7-18-10-17-6-11(8-19-10)4-2-1-3-5-11/h9H,1-8H2,(H,17,18)
InChIKeyDKUXTDFRCPAHHK-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.53
Rot. Bonds3

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

N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 106294928) has the molecular formula C12H18F4N2S and a molecular weight of 298.35 g/mol. Its IUPAC name is N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID106294928
Molecular FormulaC12H18F4N2S
Molecular Weight298.35 g/mol
Exact Mass298.11
IUPAC NameN-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFC(F)C(F)(F)CNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C12H18F4N2S/c13-9(14)12(15,16)7-18-10-17-6-11(8-19-10)4-2-1-3-5-11/h9H,1-8H2,(H,17,18)
InChIKeyDKUXTDFRCPAHHK-UHFFFAOYSA-N
XLogP3.53
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(trifluoromethyl)cyclohexyl]methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 57177793
N-(2,2,2-trifluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967598
N-(3,3,3-trifluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103967876
N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103968008
N-(4,4,4-trifluorobutyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103968009
N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 103968010
N-(4,4,4-trifluorobutan-2-yl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 105943244
N-[1-(trifluoromethyl)cyclopropyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 106219345
5,5-diethyl-N-(5,5,5-trifluoropentyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 106251303
5-(2,2-dimethylpropyl)-N-(2,2,3,3-tetrafluoropropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 106294893
5,5-diethyl-N-(2,2,3,3-tetrafluoropropyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 106294894
N-[2-(trifluoromethylsulfanyl)ethyl]-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
CID 106431809

Frequently Asked Questions

What is the IUPAC name of N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 106294928) is N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is FC(F)C(F)(F)CNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is DKUXTDFRCPAHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4N2S/c13-9(14)12(15,16)7-18-10-17-6-11(8-19-10)4-2-1-3-5-11/h9H,1-8H2,(H,17,18).
What are the key properties of N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 298.35 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,3,3-tetrafluoropropyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 106294928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).