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

C12H16BF2NO2 — CID 99738339

IUPAC2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(F)c(N)c2F)OC1(C)C
InChIInChI=1S/C12H16BF2NO2/c1-11(2)12(3,4)18-13(17-11)7-5-6-8(14)10(16)9(7)15/h5-6H,16H2,1-4H3
InChIKeyMQGLBRAIKSVSIT-UHFFFAOYSA-N
MW255.07 g/mol
LogP1.85
Rot. Bonds1

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

2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 99738339) has the molecular formula C12H16BF2NO2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID99738339
Molecular FormulaC12H16BF2NO2
Molecular Weight255.07 g/mol
Exact Mass255.12
IUPAC Name2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1(C)OB(c2ccc(F)c(N)c2F)OC1(C)C
InChIInChI=1S/C12H16BF2NO2/c1-11(2)12(3,4)18-13(17-11)7-5-6-8(14)10(16)9(7)15/h5-6H,16H2,1-4H3
InChIKeyMQGLBRAIKSVSIT-UHFFFAOYSA-N
XLogP1.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 51.85
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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Related Compounds

2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 131676836
2-(2-fluoro-3,4-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895981
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 51034573
2,3-difluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 156807464
N-[2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 166086414
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
5-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 57416219
2-(4-ethoxy-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156807681
2-(7,8-difluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155630229

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 99738339) is 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(F)c(N)c2F)OC1(C)C.
What is the InChIKey of 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is MQGLBRAIKSVSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF2NO2/c1-11(2)12(3,4)18-13(17-11)7-5-6-8(14)10(16)9(7)15/h5-6H,16H2,1-4H3.
What are the key properties of 2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 255.07 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 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)aniline is sourced from PubChem (CID 99738339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).