N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

C14H23F3N2S — CID 103968010

IUPACN-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFC(F)(F)CCCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C14H23F3N2S/c15-14(16,17)8-4-5-9-18-12-19-10-13(11-20-12)6-2-1-3-7-13/h1-11H2,(H,18,19)
InChIKeyRJFHLILLIJAWKP-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.36
Rot. Bonds4

About N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine

N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (PubChem CID 103968010) has the molecular formula C14H23F3N2S and a molecular weight of 308.41 g/mol. Its IUPAC name is N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.

Molecular Properties

Compound NameN-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
PubChem CID103968010
Molecular FormulaC14H23F3N2S
Molecular Weight308.41 g/mol
Exact Mass308.15
IUPAC NameN-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine
SMILESFC(F)(F)CCCCNC1=NCC2(CCCCC2)CS1
InChIInChI=1S/C14H23F3N2S/c15-14(16,17)8-4-5-9-18-12-19-10-13(11-20-12)6-2-1-3-7-13/h1-11H2,(H,18,19)
InChIKeyRJFHLILLIJAWKP-UHFFFAOYSA-N
XLogP4.36
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The IUPAC name of N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine (CID 103968010) is N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine.
What is the SMILES notation for N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The canonical SMILES for N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is FC(F)(F)CCCCNC1=NCC2(CCCCC2)CS1.
What is the InChIKey of N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
The InChIKey is RJFHLILLIJAWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2S/c15-14(16,17)8-4-5-9-18-12-19-10-13(11-20-12)6-2-1-3-7-13/h1-11H2,(H,18,19).
What are the key properties of N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine?
N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine has a molecular weight of 308.41 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5,5-trifluoropentyl)-2-thia-4-azaspiro[5.5]undec-3-en-3-amine is sourced from PubChem (CID 103968010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).