[hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid

C15H10B2F6O7 — CID 175183457

IUPAC[hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid
SMILESO=C(OB(O)c1cccc(OC(F)(F)F)c1)OB(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H10B2F6O7/c18-14(19,20)27-11-5-1-3-9(7-11)16(25)29-13(24)30-17(26)10-4-2-6-12(8-10)28-15(21,22)23/h1-8,25-26H
InChIKeyRZDBGKWWXWJVND-UHFFFAOYSA-N
MW437.85 g/mol
LogP1.71
Rot. Bonds6

About [hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid

[hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid (PubChem CID 175183457) has the molecular formula C15H10B2F6O7 and a molecular weight of 437.85 g/mol. Its IUPAC name is [hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid.

Molecular Properties

Compound Name[hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid
PubChem CID175183457
Molecular FormulaC15H10B2F6O7
Molecular Weight437.85 g/mol
Exact Mass438.05
IUPAC Name[hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid
SMILESO=C(OB(O)c1cccc(OC(F)(F)F)c1)OB(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H10B2F6O7/c18-14(19,20)27-11-5-1-3-9(7-11)16(25)29-13(24)30-17(26)10-4-2-6-12(8-10)28-15(21,22)23/h1-8,25-26H
InChIKeyRZDBGKWWXWJVND-UHFFFAOYSA-N
XLogP1.71
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.85
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methoxy-[3-(trifluoromethoxy)phenyl]borinic acid
CID 147615365
2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 62916357
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
2-bromo-N-[2,2-difluoro-2-[3-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 176659769
[3-(trifluoromethoxy)phenyl]sulfanylurea
CID 174584695
ethane;3-(trifluoromethoxy)phenol
CID 143201974
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid?
The IUPAC name of [hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid (CID 175183457) is [hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid.
What is the SMILES notation for [hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid?
The canonical SMILES for [hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid is O=C(OB(O)c1cccc(OC(F)(F)F)c1)OB(O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of [hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid?
The InChIKey is RZDBGKWWXWJVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10B2F6O7/c18-14(19,20)27-11-5-1-3-9(7-11)16(25)29-13(24)30-17(26)10-4-2-6-12(8-10)28-15(21,22)23/h1-8,25-26H.
What are the key properties of [hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid?
[hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid has a molecular weight of 437.85 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid is sourced from PubChem (CID 175183457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).