2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol

C19H21BFNO3 — CID 102419603

IUPAC2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol
SMILESCC1(C)OB(c2ccc(/C=N/c3ccccc3O)c(F)c2)OC1(C)C
InChIInChI=1S/C19H21BFNO3/c1-18(2)19(3,4)25-20(24-18)14-10-9-13(15(21)11-14)12-22-16-7-5-6-8-17(16)23/h5-12,23H,1-4H3/b22-12+
InChIKeyITBZMMGFYMARRZ-WSDLNYQXSA-N
MW341.19 g/mol
LogP3.58
Rot. Bonds3

About 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol

2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol (PubChem CID 102419603) has the molecular formula C19H21BFNO3 and a molecular weight of 341.19 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol.

Molecular Properties

Compound Name2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol
PubChem CID102419603
Molecular FormulaC19H21BFNO3
Molecular Weight341.19 g/mol
Exact Mass341.16
IUPAC Name2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol
SMILESCC1(C)OB(c2ccc(/C=N/c3ccccc3O)c(F)c2)OC1(C)C
InChIInChI=1S/C19H21BFNO3/c1-18(2)19(3,4)25-20(24-18)14-10-9-13(15(21)11-14)12-22-16-7-5-6-8-17(16)23/h5-12,23H,1-4H3/b22-12+
InChIKeyITBZMMGFYMARRZ-WSDLNYQXSA-N
XLogP3.58
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol?
The IUPAC name of 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol (CID 102419603) is 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol.
What is the SMILES notation for 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol?
The canonical SMILES for 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol is CC1(C)OB(c2ccc(/C=N/c3ccccc3O)c(F)c2)OC1(C)C.
What is the InChIKey of 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol?
The InChIKey is ITBZMMGFYMARRZ-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H21BFNO3/c1-18(2)19(3,4)25-20(24-18)14-10-9-13(15(21)11-14)12-22-16-7-5-6-8-17(16)23/h5-12,23H,1-4H3/b22-12+.
What are the key properties of 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol?
2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol has a molecular weight of 341.19 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]phenol is sourced from PubChem (CID 102419603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).