[3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride

C20H17B2F25O6 — CID 171931735

IUPAC[3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride
SMILESF.F.F.F.F.F.F.F.F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.OB(O)O.OB(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12F10.C8H5BF6O3.BH3O3.9FH/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17;2-1(3)4;;;;;;;;;/h;1-3,16-17H;2-4H;9*1H
InChIKeyMUUYGIIOTYFEEQ-UHFFFAOYSA-N
MW849.92 g/mol
LogP6.14
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride

[3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride (PubChem CID 171931735) has the molecular formula C20H17B2F25O6 and a molecular weight of 849.92 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride
PubChem CID171931735
Molecular FormulaC20H17B2F25O6
Molecular Weight849.92 g/mol
Exact Mass850.08
IUPAC Name[3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride
SMILESF.F.F.F.F.F.F.F.F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.OB(O)O.OB(O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12F10.C8H5BF6O3.BH3O3.9FH/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17;2-1(3)4;;;;;;;;;/h;1-3,16-17H;2-4H;9*1H
InChIKeyMUUYGIIOTYFEEQ-UHFFFAOYSA-N
XLogP6.14
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.92
LogP ≤ 56.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;[3,5-bis(trifluoromethyl)phenoxy]boronic acid;hydride
CID 174626926
[3,5-bis(trichloromethyl)phenoxy]boronic acid
CID 161019606
1-(trifluoromethoxy)-3,5-bis(trifluoromethyl)benzene
CID 18994644
[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid
CID 142798495
[3,5-bis(trifluoromethyl)phenoxy]boronic acid;[cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene
CID 159088985
[4-(3,5-ditert-butylphenyl)-2,3,5,6-tetrafluorophenoxy]boronic acid
CID 175569295
O-[3,5-bis(trifluoromethyl)phenyl]hydroxylamine
CID 88700648
[3,5-bis(trifluoromethyl)phenyl] bis[(2,3,4,5,6-pentafluorophenyl)methyl-triphenyl-λ5-phosphanyl] borate
CID 139734280
[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid
CID 158830184
6-[3,5-bis(trifluoromethyl)phenoxy]hexan-1-ol
CID 90004068
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;[3,5-bis(trifluoromethyl)phenoxy]-hydroxyborinate;N,N-dibutylbutan-1-amine;ruthenium(3+)
CID 171924940
2-fluoro-1,3,5-tris(trifluoromethyl)benzene
CID 12503713

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride?
The IUPAC name of [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) is [3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride is F.F.F.F.F.F.F.F.F.Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.OB(O)O.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;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride?
The InChIKey is MUUYGIIOTYFEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F10.C8H5BF6O3.BH3O3.9FH/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17;2-1(3)4;;;;;;;;;/h;1-3,16-17H;2-4H;9*1H.
What are the key properties of [3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride?
[3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride has a molecular weight of 849.92 g/mol, XLogP of 6.14, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenoxy]boronic acid;boric acid;1,2,3,4,5-pentafluoro-6-(2,3,4,5,6-pentafluorophenyl)benzene;nonahydrofluoride is sourced from PubChem (CID 171931735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).