3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C12H17BFNO2 — CID 103595916

IUPAC3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2c(N)cccc2F)OC1(C)C
InChIInChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)10-8(14)6-5-7-9(10)15/h5-7H,15H2,1-4H3
InChIKeyLAKKWOYOTYQLEB-UHFFFAOYSA-N
MW237.08 g/mol
LogP1.71
Rot. Bonds1

About 3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 103595916) has the molecular formula C12H17BFNO2 and a molecular weight of 237.08 g/mol. Its IUPAC name is 3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID103595916
Molecular FormulaC12H17BFNO2
Molecular Weight237.08 g/mol
Exact Mass237.13
IUPAC Name3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2c(N)cccc2F)OC1(C)C
InChIInChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)10-8(14)6-5-7-9(10)15/h5-7H,15H2,1-4H3
InChIKeyLAKKWOYOTYQLEB-UHFFFAOYSA-N
XLogP1.71
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 103595916) is 3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2c(N)cccc2F)OC1(C)C.
What is the InChIKey of 3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is LAKKWOYOTYQLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)10-8(14)6-5-7-9(10)15/h5-7H,15H2,1-4H3.
What are the key properties of 3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 237.08 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 103595916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).