N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide

C13H23F3N2OS — CID 114626989

IUPACN-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN(CC(F)(F)F)C(=O)CSC1CCNCC1
InChIInChI=1S/C13H23F3N2OS/c1-2-3-8-18(10-13(14,15)16)12(19)9-20-11-4-6-17-7-5-11/h11,17H,2-10H2,1H3
InChIKeyQNUOBOLCIRCNSF-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.66
Rot. Bonds7

About N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide

N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 114626989) has the molecular formula C13H23F3N2OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID114626989
Molecular FormulaC13H23F3N2OS
Molecular Weight312.40 g/mol
Exact Mass312.15
IUPAC NameN-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN(CC(F)(F)F)C(=O)CSC1CCNCC1
InChIInChI=1S/C13H23F3N2OS/c1-2-3-8-18(10-13(14,15)16)12(19)9-20-11-4-6-17-7-5-11/h11,17H,2-10H2,1H3
InChIKeyQNUOBOLCIRCNSF-UHFFFAOYSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide (CID 114626989) is N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide is CCCCN(CC(F)(F)F)C(=O)CSC1CCNCC1.
What is the InChIKey of N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is QNUOBOLCIRCNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2OS/c1-2-3-8-18(10-13(14,15)16)12(19)9-20-11-4-6-17-7-5-11/h11,17H,2-10H2,1H3.
What are the key properties of N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide?
N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 312.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-piperidin-4-ylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 114626989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).