[3-(cyanomethyl)phenyl]-trifluoroboranuide

C8H6BF3N- — CID 53397201

IUPAC[3-(cyanomethyl)phenyl]-trifluoroboranuide
SMILESN#CCc1cccc([B-](F)(F)F)c1
InChIInChI=1S/C8H6BF3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2/q-1
InChIKeyHNQUFRNKCXJREA-UHFFFAOYSA-N
MW183.95 g/mol
LogP1.81
Rot. Bonds2

About [3-(cyanomethyl)phenyl]-trifluoroboranuide

[3-(cyanomethyl)phenyl]-trifluoroboranuide (PubChem CID 53397201) has the molecular formula C8H6BF3N- and a molecular weight of 183.95 g/mol. Its IUPAC name is [3-(cyanomethyl)phenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[3-(cyanomethyl)phenyl]-trifluoroboranuide
PubChem CID53397201
Molecular FormulaC8H6BF3N-
Molecular Weight183.95 g/mol
Exact Mass184.06
IUPAC Name[3-(cyanomethyl)phenyl]-trifluoroboranuide
SMILESN#CCc1cccc([B-](F)(F)F)c1
InChIInChI=1S/C8H6BF3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2/q-1
InChIKeyHNQUFRNKCXJREA-UHFFFAOYSA-N
XLogP1.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.95
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [3-(cyanomethyl)phenyl]-trifluoroboranuide?
The IUPAC name of [3-(cyanomethyl)phenyl]-trifluoroboranuide (CID 53397201) is [3-(cyanomethyl)phenyl]-trifluoroboranuide.
What is the SMILES notation for [3-(cyanomethyl)phenyl]-trifluoroboranuide?
The canonical SMILES for [3-(cyanomethyl)phenyl]-trifluoroboranuide is N#CCc1cccc([B-](F)(F)F)c1.
What is the InChIKey of [3-(cyanomethyl)phenyl]-trifluoroboranuide?
The InChIKey is HNQUFRNKCXJREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF3N/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6H,4H2/q-1.
What are the key properties of [3-(cyanomethyl)phenyl]-trifluoroboranuide?
[3-(cyanomethyl)phenyl]-trifluoroboranuide has a molecular weight of 183.95 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)phenyl]-trifluoroboranuide is sourced from PubChem (CID 53397201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).