(2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C12H18BClFNO3 — CID 133054110

IUPAC(2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1c(Cl)ncc(F)c1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C12H18BClFNO3/c1-7-9(8(15)6-16-10(7)14)13(18)19-12(4,5)11(2,3)17/h6,17-18H,1-5H3
InChIKeyFSCDVDUHGZRGFU-UHFFFAOYSA-N
MW289.54 g/mol
LogP1.44
Rot. Bonds4

About (2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

(2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 133054110) has the molecular formula C12H18BClFNO3 and a molecular weight of 289.54 g/mol. Its IUPAC name is (2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name(2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID133054110
Molecular FormulaC12H18BClFNO3
Molecular Weight289.54 g/mol
Exact Mass289.11
IUPAC Name(2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCc1c(Cl)ncc(F)c1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C12H18BClFNO3/c1-7-9(8(15)6-16-10(7)14)13(18)19-12(4,5)11(2,3)17/h6,17-18H,1-5H3
InChIKeyFSCDVDUHGZRGFU-UHFFFAOYSA-N
XLogP1.44
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.54
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of (2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 133054110) is (2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for (2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for (2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is Cc1c(Cl)ncc(F)c1B(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of (2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is FSCDVDUHGZRGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BClFNO3/c1-7-9(8(15)6-16-10(7)14)13(18)19-12(4,5)11(2,3)17/h6,17-18H,1-5H3.
What are the key properties of (2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
(2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 289.54 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluoro-3-methyl-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 133054110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).