pentane-2,4-dione;2,2,2-trifluoroacetic acid

C7H9F3O4 — CID 161201748

IUPACpentane-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCC(=O)CC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8O2.C2HF3O2/c1-4(6)3-5(2)7;3-2(4,5)1(6)7/h3H2,1-2H3;(H,6,7)
InChIKeyUVBLQRNCZIPBBT-UHFFFAOYSA-N
MW214.14 g/mol
LogP1.19
Rot. Bonds2

About pentane-2,4-dione;2,2,2-trifluoroacetic acid

pentane-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 161201748) has the molecular formula C7H9F3O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is pentane-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepentane-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID161201748
Molecular FormulaC7H9F3O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Namepentane-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCC(=O)CC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8O2.C2HF3O2/c1-4(6)3-5(2)7;3-2(4,5)1(6)7/h3H2,1-2H3;(H,6,7)
InChIKeyUVBLQRNCZIPBBT-UHFFFAOYSA-N
XLogP1.19
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
Lithium pentane-2,4-dione
CID 86735745
CID 158271114
CID 158271114
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
methane;1,1,1-trifluoropentane-2,4-dione
CID 160600044
sulfanium 2,2,2-trifluoroacetic acid
CID 158048002
CID 159548628
CID 159548628
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
CID 87073525
CID 87073525

Frequently Asked Questions

What is the IUPAC name of pentane-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of pentane-2,4-dione;2,2,2-trifluoroacetic acid (CID 161201748) is pentane-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pentane-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for pentane-2,4-dione;2,2,2-trifluoroacetic acid is CC(=O)CC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of pentane-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is UVBLQRNCZIPBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C2HF3O2/c1-4(6)3-5(2)7;3-2(4,5)1(6)7/h3H2,1-2H3;(H,6,7).
What are the key properties of pentane-2,4-dione;2,2,2-trifluoroacetic acid?
pentane-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 214.14 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161201748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).