dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate

C7H6BF3O6 — CID 175492234

IUPACdihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate
SMILESOOB(OO)Oc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C7H6BF3O6/c9-7(10,11)4-1-2-5(12)6(3-4)15-8(16-13)17-14/h1-3,12-14H
InChIKeyFTWRLOOSSQBRIW-UHFFFAOYSA-N
MW253.93 g/mol
LogP1.75
Rot. Bonds4

About dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate

dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate (PubChem CID 175492234) has the molecular formula C7H6BF3O6 and a molecular weight of 253.93 g/mol. Its IUPAC name is dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate.

Molecular Properties

Compound Namedihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate
PubChem CID175492234
Molecular FormulaC7H6BF3O6
Molecular Weight253.93 g/mol
Exact Mass254.02
IUPAC Namedihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate
SMILESOOB(OO)Oc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C7H6BF3O6/c9-7(10,11)4-1-2-5(12)6(3-4)15-8(16-13)17-14/h1-3,12-14H
InChIKeyFTWRLOOSSQBRIW-UHFFFAOYSA-N
XLogP1.75
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.93
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-5-(trifluoromethyl)phenyl] cyanate
CID 143368578
4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenoxy]phenol
CID 54042030
2-methyl-4-(trifluoromethyl)phenol;hydrochloride
CID 172689490
2-chloro-4-(trifluoromethyl)phenol
CID 2736603
4-(2-fluoropropan-2-yl)-2-methoxyphenol
CID 84659603
2-sulfanyl-5-(trifluoromethyl)phenol
CID 130035062
4-(trifluoromethyl)(18F)phenol
CID 71660610
[2-hydroxy-4-(trifluoromethyl)phenyl] formate
CID 170010635
acetic acid;2-amino-4-(trifluoromethyl)phenol
CID 174902727
2-(1-hydroxyethenyl)-5-(trifluoromethyl)phenol
CID 162619024
2-hydroxy-2-[2-hydroxy-5-(trifluoromethyl)phenyl]acetic acid
CID 117344139
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873

Frequently Asked Questions

What is the IUPAC name of dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate?
The IUPAC name of dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate (CID 175492234) is dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate.
What is the SMILES notation for dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate?
The canonical SMILES for dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate is OOB(OO)Oc1cc(C(F)(F)F)ccc1O.
What is the InChIKey of dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate?
The InChIKey is FTWRLOOSSQBRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF3O6/c9-7(10,11)4-1-2-5(12)6(3-4)15-8(16-13)17-14/h1-3,12-14H.
What are the key properties of dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate?
dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate has a molecular weight of 253.93 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy [2-hydroxy-5-(trifluoromethyl)phenyl] borate is sourced from PubChem (CID 175492234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).