2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide

C13H16F6N2O2 — CID 122140541

IUPAC2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
SMILESCC(C)=CC(=O)N1CC(NC(=O)C(F)(F)F)CCC1C(F)(F)F
InChIInChI=1S/C13H16F6N2O2/c1-7(2)5-10(22)21-6-8(20-11(23)13(17,18)19)3-4-9(21)12(14,15)16/h5,8-9H,3-4,6H2,1-2H3,(H,20,23)
InChIKeyIAKPHMXVQRYPOQ-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.55
Rot. Bonds2

About 2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide

2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide (PubChem CID 122140541) has the molecular formula C13H16F6N2O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
PubChem CID122140541
Molecular FormulaC13H16F6N2O2
Molecular Weight346.27 g/mol
Exact Mass346.11
IUPAC Name2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide
SMILESCC(C)=CC(=O)N1CC(NC(=O)C(F)(F)F)CCC1C(F)(F)F
InChIInChI=1S/C13H16F6N2O2/c1-7(2)5-10(22)21-6-8(20-11(23)13(17,18)19)3-4-9(21)12(14,15)16/h5,8-9H,3-4,6H2,1-2H3,(H,20,23)
InChIKeyIAKPHMXVQRYPOQ-UHFFFAOYSA-N
XLogP2.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide (CID 122140541) is 2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide is CC(C)=CC(=O)N1CC(NC(=O)C(F)(F)F)CCC1C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide?
The InChIKey is IAKPHMXVQRYPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6N2O2/c1-7(2)5-10(22)21-6-8(20-11(23)13(17,18)19)3-4-9(21)12(14,15)16/h5,8-9H,3-4,6H2,1-2H3,(H,20,23).
What are the key properties of 2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide?
2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide has a molecular weight of 346.27 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-(3-methylbut-2-enoyl)-6-(trifluoromethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 122140541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).