(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid

C13H18BF3O4 — CID 71307428

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18BF3O4/c1-11(2,18)12(3,4)21-14(19)9-5-7-10(8-6-9)20-13(15,16)17/h5-8,18-19H,1-4H3
InChIKeyGUAJQAVJZIOMSN-UHFFFAOYSA-N
MW306.09 g/mol
LogP1.84
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid (PubChem CID 71307428) has the molecular formula C13H18BF3O4 and a molecular weight of 306.09 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid
PubChem CID71307428
Molecular FormulaC13H18BF3O4
Molecular Weight306.09 g/mol
Exact Mass306.13
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18BF3O4/c1-11(2,18)12(3,4)21-14(19)9-5-7-10(8-6-9)20-13(15,16)17/h5-8,18-19H,1-4H3
InChIKeyGUAJQAVJZIOMSN-UHFFFAOYSA-N
XLogP1.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.09
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-trimethylsilylphenyl)borinic acid
CID 75493074
(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 121000604
[3-[tert-butyl(dimethyl)silyl]oxy-5-(trifluoromethoxy)phenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 118856110
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]borinic acid
CID 56844776
(6-amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 131697685
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid
CID 56844563
(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 68674197
2,3-dimethyl-3-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 175409271
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(6-oxo-1-propan-2-yl-3-pyridinyl)borinic acid
CID 154809963
2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
CID 69465122
(4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 154809973
(5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 68694715

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid (CID 71307428) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid is CC(C)(O)C(C)(C)OB(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid?
The InChIKey is GUAJQAVJZIOMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BF3O4/c1-11(2,18)12(3,4)21-14(19)9-5-7-10(8-6-9)20-13(15,16)17/h5-8,18-19H,1-4H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid has a molecular weight of 306.09 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid is sourced from PubChem (CID 71307428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).