(R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol

C18H22BFN2O3 — CID 125499973

IUPAC(R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol
SMILESCc1nccnc1[C@H](O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H22BFN2O3/c1-11-15(22-9-8-21-11)16(23)12-6-7-14(20)13(10-12)19-24-17(2,3)18(4,5)25-19/h6-10,16,23H,1-5H3/t16-/m1/s1
InChIKeyPRYGATLEQOSYGR-MRXNPFEDSA-N
MW344.20 g/mol
LogP2.31
Rot. Bonds3

About (R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol

(R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol (PubChem CID 125499973) has the molecular formula C18H22BFN2O3 and a molecular weight of 344.20 g/mol. Its IUPAC name is (R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol.

Molecular Properties

Compound Name(R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol
PubChem CID125499973
Molecular FormulaC18H22BFN2O3
Molecular Weight344.20 g/mol
Exact Mass344.17
IUPAC Name(R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol
SMILESCc1nccnc1[C@H](O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H22BFN2O3/c1-11-15(22-9-8-21-11)16(23)12-6-7-14(20)13(10-12)19-24-17(2,3)18(4,5)25-19/h6-10,16,23H,1-5H3/t16-/m1/s1
InChIKeyPRYGATLEQOSYGR-MRXNPFEDSA-N
XLogP2.31
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol?
The IUPAC name of (R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol (CID 125499973) is (R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol.
What is the SMILES notation for (R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol?
The canonical SMILES for (R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol is Cc1nccnc1[C@H](O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of (R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol?
The InChIKey is PRYGATLEQOSYGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22BFN2O3/c1-11-15(22-9-8-21-11)16(23)12-6-7-14(20)13(10-12)19-24-17(2,3)18(4,5)25-19/h6-10,16,23H,1-5H3/t16-/m1/s1.
What are the key properties of (R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol?
(R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol has a molecular weight of 344.20 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpyrazin-2-yl)methanol is sourced from PubChem (CID 125499973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).