acetic acid;acetyl 2,2,2-trifluoroacetate

C6H7F3O5 — CID 175408776

IUPACacetic acid;acetyl 2,2,2-trifluoroacetate
SMILESCC(=O)O.CC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C4H3F3O3.C2H4O2/c1-2(8)10-3(9)4(5,6)7;1-2(3)4/h1H3;1H3,(H,3,4)
InChIKeyQVCPWDMBJKXKDN-UHFFFAOYSA-N
MW216.11 g/mol
LogP0.73
Rot. Bonds

About acetic acid;acetyl 2,2,2-trifluoroacetate

acetic acid;acetyl 2,2,2-trifluoroacetate (PubChem CID 175408776) has the molecular formula C6H7F3O5 and a molecular weight of 216.11 g/mol. Its IUPAC name is acetic acid;acetyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;acetyl 2,2,2-trifluoroacetate
PubChem CID175408776
Molecular FormulaC6H7F3O5
Molecular Weight216.11 g/mol
Exact Mass216.02
IUPAC Nameacetic acid;acetyl 2,2,2-trifluoroacetate
SMILESCC(=O)O.CC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C4H3F3O3.C2H4O2/c1-2(8)10-3(9)4(5,6)7;1-2(3)4/h1H3;1H3,(H,3,4)
InChIKeyQVCPWDMBJKXKDN-UHFFFAOYSA-N
XLogP0.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
acetyl 2,2,2-trifluoroacetate;nitric acid
CID 174419979
acetyl 2,2,2-trifluoroacetate;triphenylphosphane
CID 174839065
acetyl 2,2-difluoro-2-(trifluoromethoxy)acetate
CID 175561755
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
acetyl 2,2-dimethylpropanoate;silver
CID 146467098
(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
CID 174789042
acetic acid;2,2,2-trifluoroacetamide
CID 172805732
3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate
CID 12871431

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;acetyl 2,2,2-trifluoroacetate (CID 175408776) is acetic acid;acetyl 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;acetyl 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;acetyl 2,2,2-trifluoroacetate is CC(=O)O.CC(=O)OC(=O)C(F)(F)F.
What is the InChIKey of acetic acid;acetyl 2,2,2-trifluoroacetate?
The InChIKey is QVCPWDMBJKXKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3O3.C2H4O2/c1-2(8)10-3(9)4(5,6)7;1-2(3)4/h1H3;1H3,(H,3,4).
What are the key properties of acetic acid;acetyl 2,2,2-trifluoroacetate?
acetic acid;acetyl 2,2,2-trifluoroacetate has a molecular weight of 216.11 g/mol, XLogP of 0.73, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175408776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).