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

C19H23BFNO2 — CID 90411214

IUPACN-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(NCc3ccccc3)ccc2F)OC1(C)C
InChIInChI=1S/C19H23BFNO2/c1-18(2)19(3,4)24-20(23-18)16-12-15(10-11-17(16)21)22-13-14-8-6-5-7-9-14/h5-12,22H,13H2,1-4H3
InChIKeyYGIMTYJHXGTHAC-UHFFFAOYSA-N
MW327.21 g/mol
LogP3.74
Rot. Bonds4

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

N-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 90411214) has the molecular formula C19H23BFNO2 and a molecular weight of 327.21 g/mol. Its IUPAC name is N-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID90411214
Molecular FormulaC19H23BFNO2
Molecular Weight327.21 g/mol
Exact Mass327.18
IUPAC NameN-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2cc(NCc3ccccc3)ccc2F)OC1(C)C
InChIInChI=1S/C19H23BFNO2/c1-18(2)19(3,4)24-20(23-18)16-12-15(10-11-17(16)21)22-13-14-8-6-5-7-9-14/h5-12,22H,13H2,1-4H3
InChIKeyYGIMTYJHXGTHAC-UHFFFAOYSA-N
XLogP3.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.74
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 N-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 90411214) is N-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2cc(NCc3ccccc3)ccc2F)OC1(C)C.
What is the InChIKey of N-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is YGIMTYJHXGTHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BFNO2/c1-18(2)19(3,4)24-20(23-18)16-12-15(10-11-17(16)21)22-13-14-8-6-5-7-9-14/h5-12,22H,13H2,1-4H3.
What are the key properties of N-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 327.21 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 90411214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).