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

C13H19BFNO2 — CID 56776837

IUPAC[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCC1(C)OB(c2cc(CN)ccc2F)OC1(C)C
InChIInChI=1S/C13H19BFNO2/c1-12(2)13(3,4)18-14(17-12)10-7-9(8-16)5-6-11(10)15/h5-7H,8,16H2,1-4H3
InChIKeyHKWBJTGBUPLUPW-UHFFFAOYSA-N
MW251.11 g/mol
LogP1.58
Rot. Bonds2

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

[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 56776837) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol. Its IUPAC name is [4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
PubChem CID56776837
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC Name[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCC1(C)OB(c2cc(CN)ccc2F)OC1(C)C
InChIInChI=1S/C13H19BFNO2/c1-12(2)13(3,4)18-14(17-12)10-7-9(8-16)5-6-11(10)15/h5-7H,8,16H2,1-4H3
InChIKeyHKWBJTGBUPLUPW-UHFFFAOYSA-N
XLogP1.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The IUPAC name of [4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (CID 56776837) is [4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.
What is the SMILES notation for [4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for [4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is CC1(C)OB(c2cc(CN)ccc2F)OC1(C)C.
What is the InChIKey of [4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The InChIKey is HKWBJTGBUPLUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO2/c1-12(2)13(3,4)18-14(17-12)10-7-9(8-16)5-6-11(10)15/h5-7H,8,16H2,1-4H3.
What are the key properties of [4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 251.11 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 56776837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).