(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid

C15H19BF6O4 — CID 131697680

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C15H19BF6O4/c1-12(2,23)13(3,4)26-16(24)11-9(15(20,21)22)6-8(14(17,18)19)7-10(11)25-5/h6-7,23-24H,1-5H3
InChIKeySSMVSWICEQHGRM-UHFFFAOYSA-N
MW388.11 g/mol
LogP2.99
Rot. Bonds5

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid (PubChem CID 131697680) has the molecular formula C15H19BF6O4 and a molecular weight of 388.11 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid
PubChem CID131697680
Molecular FormulaC15H19BF6O4
Molecular Weight388.11 g/mol
Exact Mass388.13
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid
SMILESCOc1cc(C(F)(F)F)cc(C(F)(F)F)c1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C15H19BF6O4/c1-12(2,23)13(3,4)26-16(24)11-9(15(20,21)22)6-8(14(17,18)19)7-10(11)25-5/h6-7,23-24H,1-5H3
InChIKeySSMVSWICEQHGRM-UHFFFAOYSA-N
XLogP2.99
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.11
LogP ≤ 52.99
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

1-methoxy-2-methyl-3,5-bis(trifluoromethyl)benzene
CID 74891112
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[3-methyl-5-(trifluoromethyl)phenyl]borinic acid
CID 56844563
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]borinic acid
CID 56844351
[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 131700774
2-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]propan-2-ol
CID 117404583
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methoxy-2,3-dimethylphenyl)borinic acid
CID 75492707
2-[2-bromo-6-methoxy-4-(trifluoromethyl)phenyl]propan-2-ol
CID 117498005
2-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]propan-2-ol
CID 117425049
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid
CID 66730266
4-tert-butyl-2-methoxy-1-(trifluoromethyl)benzene
CID 70832667
(1S)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171234263
1-[2,6-dimethoxy-4-(trifluoromethyl)phenyl]ethanone
CID 84803559

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid (CID 131697680) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid is COc1cc(C(F)(F)F)cc(C(F)(F)F)c1B(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid?
The InChIKey is SSMVSWICEQHGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BF6O4/c1-12(2,23)13(3,4)26-16(24)11-9(15(20,21)22)6-8(14(17,18)19)7-10(11)25-5/h6-7,23-24H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid has a molecular weight of 388.11 g/mol, XLogP of 2.99, 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-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]borinic acid is sourced from PubChem (CID 131697680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).