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

C11H18F2N2S — CID 103968008

IUPACN-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFC(F)CNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C11H18F2N2S/c12-9(13)6-14-10-15-7-11(8-16-10)4-2-1-3-5-11/h9H,1-8H2,(H,14,15)
InChIKeyUDHQCIQHAKQDIK-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.89
Rot. Bonds2

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

N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103968008) has the molecular formula C11H18F2N2S and a molecular weight of 248.34 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103968008
Molecular FormulaC11H18F2N2S
Molecular Weight248.34 g/mol
Exact Mass248.12
IUPAC NameN-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFC(F)CNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C11H18F2N2S/c12-9(13)6-14-10-15-7-11(8-16-10)4-2-1-3-5-11/h9H,1-8H2,(H,14,15)
InChIKeyUDHQCIQHAKQDIK-UHFFFAOYSA-N
XLogP2.89
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103968008) is N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is FC(F)CNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is UDHQCIQHAKQDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2S/c12-9(13)6-14-10-15-7-11(8-16-10)4-2-1-3-5-11/h9H,1-8H2,(H,14,15).
What are the key properties of N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 248.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103968008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).