[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene

C27H20BF6O3+ — CID 159088985

IUPAC[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.OB(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15.C8H5BF6O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h1-15H;1-3,16-17H/q+1;
InChIKeyKBUVVELAMSUHNV-UHFFFAOYSA-N
MW517.25 g/mol
LogP6.89
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene

[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene (PubChem CID 159088985) has the molecular formula C27H20BF6O3+ and a molecular weight of 517.25 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene
PubChem CID159088985
Molecular FormulaC27H20BF6O3+
Molecular Weight517.25 g/mol
Exact Mass517.14
IUPAC Name[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene
SMILESC1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.OB(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15.C8H5BF6O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h1-15H;1-3,16-17H/q+1;
InChIKeyKBUVVELAMSUHNV-UHFFFAOYSA-N
XLogP6.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.25
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride
CID 174626926
[3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride
CID 171931735
[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid
CID 142798495
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)
CID 159344094
N-[3,5-bis(trifluoromethyl)phenoxy]aniline
CID 158887487
[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
CID 157262320
CID 151907169
CID 151907169
bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane
CID 157251041
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)
CID 160713573
[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734758
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
[3,5-bis(trifluoromethyl)phenyl] bis[naphthalen-1-yloxy(triphenyl)-λ5-phosphanyl] borate
CID 139734612

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene?
The IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene (CID 159088985) is [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene is C1=C[CH+]C(=C(c2ccccc2)c2ccccc2)C=C1.OB(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene?
The InChIKey is KBUVVELAMSUHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15.C8H5BF6O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h1-15H;1-3,16-17H/q+1;.
What are the key properties of [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene?
[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene has a molecular weight of 517.25 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene is sourced from PubChem (CID 159088985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).