bis(propan-2-one);2,2,2-trifluoroacetic acid

C8H13F3O4 — CID 175331855

IUPACbis(propan-2-one);2,2,2-trifluoroacetic acid
SMILESCC(C)=O.CC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/2C3H6O.C2HF3O2/c2*1-3(2)4;3-2(4,5)1(6)7/h2*1-2H3;(H,6,7)
InChIKeyQBDJTOVRWMVWNP-UHFFFAOYSA-N
MW230.18 g/mol
LogP1.82
Rot. Bonds

About bis(propan-2-one);2,2,2-trifluoroacetic acid

bis(propan-2-one);2,2,2-trifluoroacetic acid (PubChem CID 175331855) has the molecular formula C8H13F3O4 and a molecular weight of 230.18 g/mol. Its IUPAC name is bis(propan-2-one);2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebis(propan-2-one);2,2,2-trifluoroacetic acid
PubChem CID175331855
Molecular FormulaC8H13F3O4
Molecular Weight230.18 g/mol
Exact Mass230.08
IUPAC Namebis(propan-2-one);2,2,2-trifluoroacetic acid
SMILESCC(C)=O.CC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/2C3H6O.C2HF3O2/c2*1-3(2)4;3-2(4,5)1(6)7/h2*1-2H3;(H,6,7)
InChIKeyQBDJTOVRWMVWNP-UHFFFAOYSA-N
XLogP1.82
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
CID 85392225
CID 85392225
sulfanium 2,2,2-trifluoroacetic acid
CID 158048002
pentane-2,4-dione;2,2,2-trifluoroacetic acid
CID 161201748
acetic acid;formic acid;2,2,2-trifluoroacetic acid
CID 162535427
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340
bis(oxygen(2-));titanium(4+);2,2,2-trifluoroacetic acid
CID 157338255

Frequently Asked Questions

What is the IUPAC name of bis(propan-2-one);2,2,2-trifluoroacetic acid?
The IUPAC name of bis(propan-2-one);2,2,2-trifluoroacetic acid (CID 175331855) is bis(propan-2-one);2,2,2-trifluoroacetic acid.
What is the SMILES notation for bis(propan-2-one);2,2,2-trifluoroacetic acid?
The canonical SMILES for bis(propan-2-one);2,2,2-trifluoroacetic acid is CC(C)=O.CC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of bis(propan-2-one);2,2,2-trifluoroacetic acid?
The InChIKey is QBDJTOVRWMVWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6O.C2HF3O2/c2*1-3(2)4;3-2(4,5)1(6)7/h2*1-2H3;(H,6,7).
What are the key properties of bis(propan-2-one);2,2,2-trifluoroacetic acid?
bis(propan-2-one);2,2,2-trifluoroacetic acid has a molecular weight of 230.18 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(propan-2-one);2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175331855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).