(5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C12H19BFNO3 — CID 68694715

IUPAC(5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1nc(B(O)OC(C)(C)C(C)(C)O)ccc1F
InChIInChI=1S/C12H19BFNO3/c1-8-9(14)6-7-10(15-8)13(17)18-12(4,5)11(2,3)16/h6-7,16-17H,1-5H3
InChIKeyBDZPQODCBVBUCZ-UHFFFAOYSA-N
MW255.10 g/mol
LogP0.78
Rot. Bonds4

About (5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 68694715) has the molecular formula C12H19BFNO3 and a molecular weight of 255.10 g/mol. Its IUPAC name is (5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID68694715
Molecular FormulaC12H19BFNO3
Molecular Weight255.10 g/mol
Exact Mass255.14
IUPAC Name(5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1nc(B(O)OC(C)(C)C(C)(C)O)ccc1F
InChIInChI=1S/C12H19BFNO3/c1-8-9(14)6-7-10(15-8)13(17)18-12(4,5)11(2,3)16/h6-7,16-17H,1-5H3
InChIKeyBDZPQODCBVBUCZ-UHFFFAOYSA-N
XLogP0.78
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 50.78
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-[4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]phenyl]borinic acid
CID 155885675
(3,4-dimethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844749
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-trimethylsilylphenyl)borinic acid
CID 75493074
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(4-methylsulfanylphenyl)borinic acid
CID 121004082
(2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 133054110
(2,4-dimethyl-1,3-thiazol-5-yl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 56844524
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1,3-oxazol-4-yl)borinic acid
CID 68722102
3-fluoro-4-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]benzoic acid
CID 56844728
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[4-(trifluoromethoxy)phenyl]borinic acid
CID 71307428
(4-aminophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;hydrochloride
CID 121000604
(4-cyano-3,5-difluorophenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 154809973
(3-tert-butylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 68674197

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 68694715) is (5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is Cc1nc(B(O)OC(C)(C)C(C)(C)O)ccc1F.
What is the InChIKey of (5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is BDZPQODCBVBUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BFNO3/c1-8-9(14)6-7-10(15-8)13(17)18-12(4,5)11(2,3)16/h6-7,16-17H,1-5H3.
What are the key properties of (5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 255.10 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-6-methyl-2-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 68694715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).