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

C13H14BClFNO2 — CID 130141581

IUPAC6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(Cl)c(C#N)c2F)OC1(C)C
InChIInChI=1S/C13H14BClFNO2/c1-12(2)13(3,4)19-14(18-12)9-5-6-10(15)8(7-17)11(9)16/h5-6H,1-4H3
InChIKeyAUEFLPPTRXAVRW-UHFFFAOYSA-N
MW281.52 g/mol
LogP2.65
Rot. Bonds1

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

6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 130141581) has the molecular formula C13H14BClFNO2 and a molecular weight of 281.52 g/mol. Its IUPAC name is 6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID130141581
Molecular FormulaC13H14BClFNO2
Molecular Weight281.52 g/mol
Exact Mass281.08
IUPAC Name6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2ccc(Cl)c(C#N)c2F)OC1(C)C
InChIInChI=1S/C13H14BClFNO2/c1-12(2)13(3,4)19-14(18-12)9-5-6-10(15)8(7-17)11(9)16/h5-6H,1-4H3
InChIKeyAUEFLPPTRXAVRW-UHFFFAOYSA-N
XLogP2.65
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
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 6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 130141581) is 6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2ccc(Cl)c(C#N)c2F)OC1(C)C.
What is the InChIKey of 6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is AUEFLPPTRXAVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BClFNO2/c1-12(2)13(3,4)19-14(18-12)9-5-6-10(15)8(7-17)11(9)16/h5-6H,1-4H3.
What are the key properties of 6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 281.52 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 130141581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).