[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)

C30H29BF12O5P2 — CID 159344094

IUPAC[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)
SMILESO=C(C[P+](CF)(CF)CF)c1ccccc1.O=C(C[P+](CF)(CF)CF)c1ccccc1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C11H13F3OP.C8H3BF6O3/c2*12-7-16(8-13,9-14)6-11(15)10-4-2-1-3-5-10;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*1-5H,6-9H2;1-3H/q2*+1;-2
InChIKeyLGMPRKQUASKRDT-UHFFFAOYSA-N
MW770.29 g/mol
LogP8.14
Rot. Bonds14

About [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)

[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium) (PubChem CID 159344094) has the molecular formula C30H29BF12O5P2 and a molecular weight of 770.29 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium).

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)
PubChem CID159344094
Molecular FormulaC30H29BF12O5P2
Molecular Weight770.29 g/mol
Exact Mass770.14
IUPAC Name[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)
SMILESO=C(C[P+](CF)(CF)CF)c1ccccc1.O=C(C[P+](CF)(CF)CF)c1ccccc1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C11H13F3OP.C8H3BF6O3/c2*12-7-16(8-13,9-14)6-11(15)10-4-2-1-3-5-10;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*1-5H,6-9H2;1-3H/q2*+1;-2
InChIKeyLGMPRKQUASKRDT-UHFFFAOYSA-N
XLogP8.14
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.29
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)
CID 160713573
bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane
CID 157251041
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium)
CID 158959550
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium)
CID 157387289
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium)
CID 159506476
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734331
[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734758
[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734312
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734424
tris(carboxymethyl)-phenacylphosphanium
CID 139734729
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
(3R)-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 101378731

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)?
The IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium) (CID 159344094) is [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium).
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium) is O=C(C[P+](CF)(CF)CF)c1ccccc1.O=C(C[P+](CF)(CF)CF)c1ccccc1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)?
The InChIKey is LGMPRKQUASKRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13F3OP.C8H3BF6O3/c2*12-7-16(8-13,9-14)6-11(15)10-4-2-1-3-5-10;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*1-5H,6-9H2;1-3H/q2*+1;-2.
What are the key properties of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)?
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium) has a molecular weight of 770.29 g/mol, XLogP of 8.14, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium) is sourced from PubChem (CID 159344094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).