4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol

C17H23BF2O4 — CID 70654776

IUPAC4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol
SMILESCC1(C)OB(c2c(F)cc(C3(O)CCOCC3)cc2F)OC1(C)C
InChIInChI=1S/C17H23BF2O4/c1-15(2)16(3,4)24-18(23-15)14-12(19)9-11(10-13(14)20)17(21)5-7-22-8-6-17/h9-10,21H,5-8H2,1-4H3
InChIKeyMVOQYESDZCXDQL-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.26
Rot. Bonds2

About 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol

4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol (PubChem CID 70654776) has the molecular formula C17H23BF2O4 and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol.

Molecular Properties

Compound Name4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol
PubChem CID70654776
Molecular FormulaC17H23BF2O4
Molecular Weight340.18 g/mol
Exact Mass340.17
IUPAC Name4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol
SMILESCC1(C)OB(c2c(F)cc(C3(O)CCOCC3)cc2F)OC1(C)C
InChIInChI=1S/C17H23BF2O4/c1-15(2)16(3,4)24-18(23-15)14-12(19)9-11(10-13(14)20)17(21)5-7-22-8-6-17/h9-10,21H,5-8H2,1-4H3
InChIKeyMVOQYESDZCXDQL-UHFFFAOYSA-N
XLogP2.26
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol?
The IUPAC name of 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol (CID 70654776) is 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol.
What is the SMILES notation for 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol?
The canonical SMILES for 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol is CC1(C)OB(c2c(F)cc(C3(O)CCOCC3)cc2F)OC1(C)C.
What is the InChIKey of 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol?
The InChIKey is MVOQYESDZCXDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BF2O4/c1-15(2)16(3,4)24-18(23-15)14-12(19)9-11(10-13(14)20)17(21)5-7-22-8-6-17/h9-10,21H,5-8H2,1-4H3.
What are the key properties of 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol?
4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol has a molecular weight of 340.18 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol is sourced from PubChem (CID 70654776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).