2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide

C13H21F3N2OS — CID 71976339

IUPAC2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CCSC2(CCCCC2)C1)NCC(F)(F)F
InChIInChI=1S/C13H21F3N2OS/c14-13(15,16)9-17-11(19)8-18-6-7-20-12(10-18)4-2-1-3-5-12/h1-10H2,(H,17,19)
InChIKeyUTIVFEZOZBXEKC-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.42
Rot. Bonds3

About 2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 71976339) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID71976339
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC Name2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1CCSC2(CCCCC2)C1)NCC(F)(F)F
InChIInChI=1S/C13H21F3N2OS/c14-13(15,16)9-17-11(19)8-18-6-7-20-12(10-18)4-2-1-3-5-12/h1-10H2,(H,17,19)
InChIKeyUTIVFEZOZBXEKC-UHFFFAOYSA-N
XLogP2.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 71976339) is 2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1CCSC2(CCCCC2)C1)NCC(F)(F)F.
What is the InChIKey of 2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UTIVFEZOZBXEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c14-13(15,16)9-17-11(19)8-18-6-7-20-12(10-18)4-2-1-3-5-12/h1-10H2,(H,17,19).
What are the key properties of 2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 310.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-thia-4-azaspiro[5.5]undecan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 71976339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).