2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one

C8H11F3O2 — CID 103146762

IUPAC2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-6(2)7(12)3-4-13-5-8(9,10)11/h1,3-5H2,2H3
InChIKeyWVGZZJAFKSPSKI-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.10
Rot. Bonds5

About 2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one

2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one (PubChem CID 103146762) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
PubChem CID103146762
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
SMILESC=C(C)C(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-6(2)7(12)3-4-13-5-8(9,10)11/h1,3-5H2,2H3
InChIKeyWVGZZJAFKSPSKI-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,2-Difluorooxetan-3-yl)oxy-2-methylpent-1-en-3-one
CID 118482953
2-Methyl-5-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one
CID 118482990
2-Methyl-5-(2,2,4,4-tetrafluorooxetan-3-yl)oxypent-1-en-3-one
CID 118482999
2-Methyl-5-(2,2,4-trifluorooxetan-3-yl)oxypent-1-en-3-one
CID 118483004
2-Methyl-5-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one
CID 140696343
(4-Methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate
CID 172824274
5-Methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one
CID 103146804
5-(2,2-Difluoroethoxy)-2-methylpent-1-en-3-one
CID 103147026
1-(2,2-Difluoroethoxy)-5-methylhex-5-en-3-one
CID 103147075
5-Methoxy-2-methylpent-1-en-3-one
CID 14907390
2-Methyl-5-propan-2-yloxypent-1-en-3-one
CID 58330229
5-Ethoxy-2-methylpent-1-en-3-one
CID 87978048

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The IUPAC name of 2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one (CID 103146762) is 2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one.
What is the SMILES notation for 2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The canonical SMILES for 2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one is C=C(C)C(=O)CCOCC(F)(F)F.
What is the InChIKey of 2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
The InChIKey is WVGZZJAFKSPSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-6(2)7(12)3-4-13-5-8(9,10)11/h1,3-5H2,2H3.
What are the key properties of 2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one?
2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one has a molecular weight of 196.17 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one is sourced from PubChem (CID 103146762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).