2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile

C16H19BFNO2 — CID 157033316

IUPAC2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile
SMILESCC1(C)OB([C@H]2C[C@@H]2c2cccc(C#N)c2F)OC1(C)C
InChIInChI=1S/C16H19BFNO2/c1-15(2)16(3,4)21-17(20-15)13-8-12(13)11-7-5-6-10(9-19)14(11)18/h5-7,12-13H,8H2,1-4H3/t12-,13+/m1/s1
InChIKeyMGFDLSVCVHRIPI-OLZOCXBDSA-N
MW287.14 g/mol
LogP3.65
Rot. Bonds2

About 2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile

2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile (PubChem CID 157033316) has the molecular formula C16H19BFNO2 and a molecular weight of 287.14 g/mol. Its IUPAC name is 2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile
PubChem CID157033316
Molecular FormulaC16H19BFNO2
Molecular Weight287.14 g/mol
Exact Mass287.15
IUPAC Name2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile
SMILESCC1(C)OB([C@H]2C[C@@H]2c2cccc(C#N)c2F)OC1(C)C
InChIInChI=1S/C16H19BFNO2/c1-15(2)16(3,4)21-17(20-15)13-8-12(13)11-7-5-6-10(9-19)14(11)18/h5-7,12-13H,8H2,1-4H3/t12-,13+/m1/s1
InChIKeyMGFDLSVCVHRIPI-OLZOCXBDSA-N
XLogP3.65
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 53.65
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 2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile (CID 157033316) is 2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile is CC1(C)OB([C@H]2C[C@@H]2c2cccc(C#N)c2F)OC1(C)C.
What is the InChIKey of 2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile?
The InChIKey is MGFDLSVCVHRIPI-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19BFNO2/c1-15(2)16(3,4)21-17(20-15)13-8-12(13)11-7-5-6-10(9-19)14(11)18/h5-7,12-13H,8H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of 2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile?
2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile has a molecular weight of 287.14 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile is sourced from PubChem (CID 157033316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).