2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline

C22H22BF2NO2 — CID 169279839

IUPAC2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline
SMILESCC1(C)OB(c2ccc3cc(-c4cc(F)c(N)c(F)c4)ccc3c2)OC1(C)C
InChIInChI=1S/C22H22BF2NO2/c1-21(2)22(3,4)28-23(27-21)17-8-7-13-9-14(5-6-15(13)10-17)16-11-18(24)20(26)19(25)12-16/h5-12H,26H2,1-4H3
InChIKeyIUZQQGQGGYZMFI-UHFFFAOYSA-N
MW381.23 g/mol
LogP4.67
Rot. Bonds2

About 2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline

2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline (PubChem CID 169279839) has the molecular formula C22H22BF2NO2 and a molecular weight of 381.23 g/mol. Its IUPAC name is 2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline.

Molecular Properties

Compound Name2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline
PubChem CID169279839
Molecular FormulaC22H22BF2NO2
Molecular Weight381.23 g/mol
Exact Mass381.17
IUPAC Name2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline
SMILESCC1(C)OB(c2ccc3cc(-c4cc(F)c(N)c(F)c4)ccc3c2)OC1(C)C
InChIInChI=1S/C22H22BF2NO2/c1-21(2)22(3,4)28-23(27-21)17-8-7-13-9-14(5-6-15(13)10-17)16-11-18(24)20(26)19(25)12-16/h5-12H,26H2,1-4H3
InChIKeyIUZQQGQGGYZMFI-UHFFFAOYSA-N
XLogP4.67
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.67
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 2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline?
The IUPAC name of 2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline (CID 169279839) is 2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline.
What is the SMILES notation for 2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline?
The canonical SMILES for 2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline is CC1(C)OB(c2ccc3cc(-c4cc(F)c(N)c(F)c4)ccc3c2)OC1(C)C.
What is the InChIKey of 2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline?
The InChIKey is IUZQQGQGGYZMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BF2NO2/c1-21(2)22(3,4)28-23(27-21)17-8-7-13-9-14(5-6-15(13)10-17)16-11-18(24)20(26)19(25)12-16/h5-12H,26H2,1-4H3.
What are the key properties of 2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline?
2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline has a molecular weight of 381.23 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]aniline is sourced from PubChem (CID 169279839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).