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

C18H21BFNO3 — CID 75487022

IUPAC3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline
SMILESCC1(C)OB(c2cccc(Oc3ccc(N)cc3F)c2)OC1(C)C
InChIInChI=1S/C18H21BFNO3/c1-17(2)18(3,4)24-19(23-17)12-6-5-7-14(10-12)22-16-9-8-13(21)11-15(16)20/h5-11H,21H2,1-4H3
InChIKeyPEWRXMLADWGLKU-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.50
Rot. Bonds3

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

3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline (PubChem CID 75487022) has the molecular formula C18H21BFNO3 and a molecular weight of 329.18 g/mol. Its IUPAC name is 3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline
PubChem CID75487022
Molecular FormulaC18H21BFNO3
Molecular Weight329.18 g/mol
Exact Mass329.16
IUPAC Name3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline
SMILESCC1(C)OB(c2cccc(Oc3ccc(N)cc3F)c2)OC1(C)C
InChIInChI=1S/C18H21BFNO3/c1-17(2)18(3,4)24-19(23-17)12-6-5-7-14(10-12)22-16-9-8-13(21)11-15(16)20/h5-11H,21H2,1-4H3
InChIKeyPEWRXMLADWGLKU-UHFFFAOYSA-N
XLogP3.50
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline?
The IUPAC name of 3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline (CID 75487022) is 3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline.
What is the SMILES notation for 3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline?
The canonical SMILES for 3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline is CC1(C)OB(c2cccc(Oc3ccc(N)cc3F)c2)OC1(C)C.
What is the InChIKey of 3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline?
The InChIKey is PEWRXMLADWGLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BFNO3/c1-17(2)18(3,4)24-19(23-17)12-6-5-7-14(10-12)22-16-9-8-13(21)11-15(16)20/h5-11H,21H2,1-4H3.
What are the key properties of 3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline?
3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline has a molecular weight of 329.18 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]aniline is sourced from PubChem (CID 75487022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).