N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide

C9H12F3NO2 — CID 142240713

IUPACN-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide
SMILESCC(=O)C=CC(N(C)C(C)=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-6(14)4-5-8(9(10,11)12)13(3)7(2)15/h4-5,8H,1-3H3
InChIKeyFJTYKPNYORDEGC-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.54
Rot. Bonds3

About N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide

N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide (PubChem CID 142240713) has the molecular formula C9H12F3NO2 and a molecular weight of 223.19 g/mol. Its IUPAC name is N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide.

Molecular Properties

Compound NameN-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide
PubChem CID142240713
Molecular FormulaC9H12F3NO2
Molecular Weight223.19 g/mol
Exact Mass223.08
IUPAC NameN-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide
SMILESCC(=O)C=CC(N(C)C(C)=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO2/c1-6(14)4-5-8(9(10,11)12)13(3)7(2)15/h4-5,8H,1-3H3
InChIKeyFJTYKPNYORDEGC-UHFFFAOYSA-N
XLogP1.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
(E)-5,5-difluoropent-3-en-2-one;ethane
CID 177000471
N-methyl-N-(3,3,3-trifluoro-1-hydroxypropyl)acetamide
CID 25029674
(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
(E)-5,5,5-trifluoropent-3-en-2-one
CID 162111874
(E,5S)-5-hydroxyhex-3-en-2-one
CID 10678210
N-methyl-N-[(3S)-2,2,4-trimethylpentan-3-yl]acetamide
CID 58468946
(E)-hex-3-ene-2,5-dione
CID 5363639
N-methyl-N-[(E)-3-oxobut-1-enyl]acetamide
CID 131236733
(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
(E)-2-hydroxy-5-oxohex-3-enal
CID 45085286
5,5-bis(methylsulfanyl)pent-3-en-2-one
CID 171152365

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide?
The IUPAC name of N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide (CID 142240713) is N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide.
What is the SMILES notation for N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide?
The canonical SMILES for N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide is CC(=O)C=CC(N(C)C(C)=O)C(F)(F)F.
What is the InChIKey of N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide?
The InChIKey is FJTYKPNYORDEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2/c1-6(14)4-5-8(9(10,11)12)13(3)7(2)15/h4-5,8H,1-3H3.
What are the key properties of N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide?
N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide has a molecular weight of 223.19 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide is sourced from PubChem (CID 142240713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).