2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C13H15BF2O3 — CID 131676836

IUPAC2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2ccc(F)c(C=O)c2F)OC1(C)C
InChIInChI=1S/C13H15BF2O3/c1-12(2)13(3,4)19-14(18-12)9-5-6-10(15)8(7-17)11(9)16/h5-7H,1-4H3
InChIKeyAJJNJDYQWRTSGL-UHFFFAOYSA-N
MW268.07 g/mol
LogP2.08
Rot. Bonds2

About 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 131676836) has the molecular formula C13H15BF2O3 and a molecular weight of 268.07 g/mol. Its IUPAC name is 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID131676836
Molecular FormulaC13H15BF2O3
Molecular Weight268.07 g/mol
Exact Mass268.11
IUPAC Name2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2ccc(F)c(C=O)c2F)OC1(C)C
InChIInChI=1S/C13H15BF2O3/c1-12(2)13(3,4)19-14(18-12)9-5-6-10(15)8(7-17)11(9)16/h5-7H,1-4H3
InChIKeyAJJNJDYQWRTSGL-UHFFFAOYSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 99738339
4-bromo-2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 131676941
N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 166086414
2-(2-fluoro-3,4-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895981
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 102493581
2,6-difluoro-3-methylbenzaldehyde
CID 2774137
2,3-difluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 156807464
2,3-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 127263682
5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 172644821
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 130141581
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 131676836) is 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2ccc(F)c(C=O)c2F)OC1(C)C.
What is the InChIKey of 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is AJJNJDYQWRTSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF2O3/c1-12(2)13(3,4)19-14(18-12)9-5-6-10(15)8(7-17)11(9)16/h5-7H,1-4H3.
What are the key properties of 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 268.07 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 131676836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).