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

C12H9F9O7 — CID 174054747

IUPACphenol;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1ccccc1
InChIInChI=1S/C6H6O.3C2HF3O2/c7-6-4-2-1-3-5-6;3*3-2(4,5)1(6)7/h1-5,7H;3*(H,6,7)
InChIKeyIKOAZMXSPWTMSS-UHFFFAOYSA-N
MW436.18 g/mol
LogP3.29
Rot. Bonds

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

phenol;tris(2,2,2-trifluoroacetic acid) (PubChem CID 174054747) has the molecular formula C12H9F9O7 and a molecular weight of 436.18 g/mol. Its IUPAC name is phenol;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namephenol;tris(2,2,2-trifluoroacetic acid)
PubChem CID174054747
Molecular FormulaC12H9F9O7
Molecular Weight436.18 g/mol
Exact Mass436.02
IUPAC Namephenol;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1ccccc1
InChIInChI=1S/C6H6O.3C2HF3O2/c7-6-4-2-1-3-5-6;3*3-2(4,5)1(6)7/h1-5,7H;3*(H,6,7)
InChIKeyIKOAZMXSPWTMSS-UHFFFAOYSA-N
XLogP3.29
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.18
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzene-1,3-diol;2,2,2-trifluoroacetic acid
CID 70611467
CID 11441475
CID 11441475
molecular oxygen;phenol
CID 141080591
phenyliodanuidylbenzene;2,2,2-trifluoroacetic acid
CID 161042300
methanol;toluene;2,2,2-trifluoroacetic acid
CID 175547904
N,N-diphenylaniline;2,2,2-trifluoroacetic acid
CID 162535406
carbonochloridic acid;phenol
CID 87237620
acetic acid;phenol
CID 70537927
benzaldehyde;2,2,2-trifluoroacetic acid
CID 160861235
phenol;chloride
CID 23313261
CID 67496590
CID 67496590
phenol;phosphane
CID 159689182

Frequently Asked Questions

What is the IUPAC name of phenol;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of phenol;tris(2,2,2-trifluoroacetic acid) (CID 174054747) is phenol;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for phenol;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for phenol;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1ccccc1.
What is the InChIKey of phenol;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is IKOAZMXSPWTMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O.3C2HF3O2/c7-6-4-2-1-3-5-6;3*3-2(4,5)1(6)7/h1-5,7H;3*(H,6,7).
What are the key properties of phenol;tris(2,2,2-trifluoroacetic acid)?
phenol;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 436.18 g/mol, XLogP of 3.29, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenol;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 174054747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).