N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide

C12H17F3N2O2 — CID 108932927

IUPACN-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESC/C=C/C(=O)N1CCC(CNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O2/c1-2-3-10(18)17-6-4-9(5-7-17)8-16-11(19)12(13,14)15/h2-3,9H,4-8H2,1H3,(H,16,19)/b3-2+
InChIKeyRKCHQKPGXFQFSH-NSCUHMNNSA-N
MW278.27 g/mol
LogP1.48
Rot. Bonds3

About N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide

N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 108932927) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID108932927
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC NameN-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESC/C=C/C(=O)N1CCC(CNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O2/c1-2-3-10(18)17-6-4-9(5-7-17)8-16-11(19)12(13,14)15/h2-3,9H,4-8H2,1H3,(H,16,19)/b3-2+
InChIKeyRKCHQKPGXFQFSH-NSCUHMNNSA-N
XLogP1.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.48
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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Related Compounds

3-Methyl-N-{2-[1-(3,3,3-trifluoropropyl)piperidin-3-YL]ethyl}but-2-enamide
CID 56753750
1-(piperidin-4-ylmethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 61791959
(E)-4-(3-fluoropiperidin-1-yl)-N-methylbut-2-enamide
CID 122537002
(E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129174477
(E)-1-(3,3-difluoro-5-methylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 129178346
(E)-N-tert-butyl-4-(4,4-difluoropiperidin-1-yl)but-2-enamide
CID 134583710
(E)-N-ethyl-4-(3-fluoropiperidin-1-yl)but-2-enamide
CID 145151050
(E)-4-(4,4-difluoropiperidin-1-yl)-N-methylbut-2-enamide
CID 145196954
(E)-4-(4-fluoropiperidin-1-yl)-N-methylbut-2-enamide
CID 145196974
(E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;propane
CID 157858201
(E)-4-fluoro-1-(4-methylpiperidin-1-yl)but-2-en-1-one
CID 166466093
(E)-4-(4-fluoropiperidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 170331899

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide (CID 108932927) is N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide is C/C=C/C(=O)N1CCC(CNC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is RKCHQKPGXFQFSH-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-2-3-10(18)17-6-4-9(5-7-17)8-16-11(19)12(13,14)15/h2-3,9H,4-8H2,1H3,(H,16,19)/b3-2+.
What are the key properties of N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 278.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(E)-but-2-enoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 108932927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).