2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C27H28BF2NO4 — CID 176561369

IUPAC2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(F)c(C(=O)Nc3ccc(COCc4ccccc4)cc3)c2F)OC1(C)C
InChIInChI=1S/C27H28BF2NO4/c1-26(2)27(3,4)35-28(34-26)21-14-15-22(29)23(24(21)30)25(32)31-20-12-10-19(11-13-20)17-33-16-18-8-6-5-7-9-18/h5-15H,16-17H2,1-4H3,(H,31,32)
InChIKeyROQRYIZXOCSTMM-UHFFFAOYSA-N
MW479.33 g/mol
LogP5.23
Rot. Bonds7

About 2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 176561369) has the molecular formula C27H28BF2NO4 and a molecular weight of 479.33 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID176561369
Molecular FormulaC27H28BF2NO4
Molecular Weight479.33 g/mol
Exact Mass479.21
IUPAC Name2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(F)c(C(=O)Nc3ccc(COCc4ccccc4)cc3)c2F)OC1(C)C
InChIInChI=1S/C27H28BF2NO4/c1-26(2)27(3,4)35-28(34-26)21-14-15-22(29)23(24(21)30)25(32)31-20-12-10-19(11-13-20)17-33-16-18-8-6-5-7-9-18/h5-15H,16-17H2,1-4H3,(H,31,32)
InChIKeyROQRYIZXOCSTMM-UHFFFAOYSA-N
XLogP5.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171836504
N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 166086414
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
3-amino-N-(4-ethylphenyl)-2,6-difluorobenzamide
CID 79773210
benzyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbamate
CID 118991831
N-[4-(bromomethyl)phenyl]-2,6-difluoro-3-methylbenzamide
CID 82819010
methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 67086691
2-[5-(ethoxymethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661392
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate
CID 167718191
N-[4-(cyanomethyl)phenyl]-2,6-difluoro-3-methylbenzamide
CID 82797666
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 176561369) is 2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2ccc(F)c(C(=O)Nc3ccc(COCc4ccccc4)cc3)c2F)OC1(C)C.
What is the InChIKey of 2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is ROQRYIZXOCSTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BF2NO4/c1-26(2)27(3,4)35-28(34-26)21-14-15-22(29)23(24(21)30)25(32)31-20-12-10-19(11-13-20)17-33-16-18-8-6-5-7-9-18/h5-15H,16-17H2,1-4H3,(H,31,32).
What are the key properties of 2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 479.33 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-(phenylmethoxymethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 176561369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).