2-(trifluoromethyl)pent-1-ene-1,3-dione

C6H5F3O2 — CID 54272365

IUPAC2-(trifluoromethyl)pent-1-ene-1,3-dione
SMILESCCC(=O)C(=C=O)C(F)(F)F
InChIInChI=1S/C6H5F3O2/c1-2-5(11)4(3-10)6(7,8)9/h2H2,1H3
InChIKeyRLAYHFRLAFJOHT-UHFFFAOYSA-N
MW166.10 g/mol
LogP1.29
Rot. Bonds2

About 2-(trifluoromethyl)pent-1-ene-1,3-dione

2-(trifluoromethyl)pent-1-ene-1,3-dione (PubChem CID 54272365) has the molecular formula C6H5F3O2 and a molecular weight of 166.10 g/mol. Its IUPAC name is 2-(trifluoromethyl)pent-1-ene-1,3-dione.

Molecular Properties

Compound Name2-(trifluoromethyl)pent-1-ene-1,3-dione
PubChem CID54272365
Molecular FormulaC6H5F3O2
Molecular Weight166.10 g/mol
Exact Mass166.02
IUPAC Name2-(trifluoromethyl)pent-1-ene-1,3-dione
SMILESCCC(=O)C(=C=O)C(F)(F)F
InChIInChI=1S/C6H5F3O2/c1-2-5(11)4(3-10)6(7,8)9/h2H2,1H3
InChIKeyRLAYHFRLAFJOHT-UHFFFAOYSA-N
XLogP1.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.10
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,2-Trifluoropent-1-en-3-one
CID 13697368
1,1,2-Trifluorohex-1-en-3-one
CID 13697369
2-(Trifluoromethyl)but-1-ene-1,3-dione
CID 134874564
5,5-Difluoro-2-methylpent-1-en-3-one
CID 20610393
5,5-Difluoro-4-methylpent-4-en-2-one
CID 20758168
2-(Trifluoromethyl)pent-1-en-3-one
CID 20802290
4,5,5-Trifluoro-2-methylpent-1-en-3-one
CID 23469358
5,5,5-Trifluoro-2-methylpent-1-en-3-one
CID 54225292
4,4,5-Trifluoro-2-methylpent-1-en-3-one
CID 88766815
4,4-Difluoro-3-methylbut-3-en-2-one
CID 88853535
1,1-Difluoro-3-methylidenepentane-2,4-dione
CID 89519414
1,4,4-Trifluoro-3-methylbut-3-en-2-one
CID 90021478

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)pent-1-ene-1,3-dione?
The IUPAC name of 2-(trifluoromethyl)pent-1-ene-1,3-dione (CID 54272365) is 2-(trifluoromethyl)pent-1-ene-1,3-dione.
What is the SMILES notation for 2-(trifluoromethyl)pent-1-ene-1,3-dione?
The canonical SMILES for 2-(trifluoromethyl)pent-1-ene-1,3-dione is CCC(=O)C(=C=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)pent-1-ene-1,3-dione?
The InChIKey is RLAYHFRLAFJOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O2/c1-2-5(11)4(3-10)6(7,8)9/h2H2,1H3.
What are the key properties of 2-(trifluoromethyl)pent-1-ene-1,3-dione?
2-(trifluoromethyl)pent-1-ene-1,3-dione has a molecular weight of 166.10 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)pent-1-ene-1,3-dione is sourced from PubChem (CID 54272365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).