2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C14H16BF2NO3 — CID 171469803

IUPAC2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(F)c(C#N)c(OCF)c2)OC1(C)C
InChIInChI=1S/C14H16BF2NO3/c1-13(2)14(3,4)21-15(20-13)9-5-11(17)10(7-18)12(6-9)19-8-16/h5-6H,8H2,1-4H3
InChIKeyGAMVOIMXALULEA-UHFFFAOYSA-N
MW295.09 g/mol
LogP2.30
Rot. Bonds3

About 2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 171469803) has the molecular formula C14H16BF2NO3 and a molecular weight of 295.09 g/mol. Its IUPAC name is 2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID171469803
Molecular FormulaC14H16BF2NO3
Molecular Weight295.09 g/mol
Exact Mass295.12
IUPAC Name2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(F)c(C#N)c(OCF)c2)OC1(C)C
InChIInChI=1S/C14H16BF2NO3/c1-13(2)14(3,4)21-15(20-13)9-5-11(17)10(7-18)12(6-9)19-8-16/h5-6H,8H2,1-4H3
InChIKeyGAMVOIMXALULEA-UHFFFAOYSA-N
XLogP2.30
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.09
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 58504590
4-bromo-2,6-difluorobenzonitrile;2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 68961005
2-chloro-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 140668705
2-ethyl-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 140843217
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890993
3-(fluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 123803803
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
2-cyano-N-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 168523812
2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167697714
1-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one
CID 158027862

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 171469803) is 2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2cc(F)c(C#N)c(OCF)c2)OC1(C)C.
What is the InChIKey of 2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is GAMVOIMXALULEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BF2NO3/c1-13(2)14(3,4)21-15(20-13)9-5-11(17)10(7-18)12(6-9)19-8-16/h5-6H,8H2,1-4H3.
What are the key properties of 2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 295.09 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(fluoromethoxy)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 171469803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).