acetic acid;tris(2,2,2-trifluoroacetic acid)

C12H15F9O12 — CID 175705665

IUPACacetic acid;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)O.CC(=O)O.CC(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/3C2HF3O2.3C2H4O2/c3*3-2(4,5)1(6)7;3*1-2(3)4/h3*(H,6,7);3*1H3,(H,3,4)
InChIKeyBZAULHNEORVWDL-UHFFFAOYSA-N
MW522.22 g/mol
LogP2.17
Rot. Bonds

About acetic acid;tris(2,2,2-trifluoroacetic acid)

acetic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 175705665) has the molecular formula C12H15F9O12 and a molecular weight of 522.22 g/mol. Its IUPAC name is acetic acid;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameacetic acid;tris(2,2,2-trifluoroacetic acid)
PubChem CID175705665
Molecular FormulaC12H15F9O12
Molecular Weight522.22 g/mol
Exact Mass522.04
IUPAC Nameacetic acid;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)O.CC(=O)O.CC(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/3C2HF3O2.3C2H4O2/c3*3-2(4,5)1(6)7;3*1-2(3)4/h3*(H,6,7);3*1H3,(H,3,4)
InChIKeyBZAULHNEORVWDL-UHFFFAOYSA-N
XLogP2.17
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.22
LogP ≤ 52.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;formic acid;2,2,2-trifluoroacetic acid
CID 162535427
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
acetic acid;pyrazine;2,2,2-trifluoroacetic acid
CID 174725672
pentane-2,4-dione;2,2,2-trifluoroacetic acid
CID 161201748
2-methylprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 157277340

Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of acetic acid;tris(2,2,2-trifluoroacetic acid) (CID 175705665) is acetic acid;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for acetic acid;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for acetic acid;tris(2,2,2-trifluoroacetic acid) is CC(=O)O.CC(=O)O.CC(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of acetic acid;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is BZAULHNEORVWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C2HF3O2.3C2H4O2/c3*3-2(4,5)1(6)7;3*1-2(3)4/h3*(H,6,7);3*1H3,(H,3,4).
What are the key properties of acetic acid;tris(2,2,2-trifluoroacetic acid)?
acetic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 522.22 g/mol, XLogP of 2.17, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175705665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).