2-bromo-2-fluoropropanedinitrile

C3BrFN2 — CID 134872272

IUPAC2-bromo-2-fluoropropanedinitrile
SMILESN#CC(F)(Br)C#N
InChIInChI=1S/C3BrFN2/c4-3(5,1-6)2-7
InChIKeyXVCPKMQLKLPJPJ-UHFFFAOYSA-N
MW162.95 g/mol
LogP1.09
Rot. Bonds

About 2-bromo-2-fluoropropanedinitrile

2-bromo-2-fluoropropanedinitrile (PubChem CID 134872272) has the molecular formula C3BrFN2 and a molecular weight of 162.95 g/mol. Its IUPAC name is 2-bromo-2-fluoropropanedinitrile.

Molecular Properties

Compound Name2-bromo-2-fluoropropanedinitrile
PubChem CID134872272
Molecular FormulaC3BrFN2
Molecular Weight162.95 g/mol
Exact Mass161.92
IUPAC Name2-bromo-2-fluoropropanedinitrile
SMILESN#CC(F)(Br)C#N
InChIInChI=1S/C3BrFN2/c4-3(5,1-6)2-7
InChIKeyXVCPKMQLKLPJPJ-UHFFFAOYSA-N
XLogP1.09
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.95
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-fluoropropanedinitrile?
The IUPAC name of 2-bromo-2-fluoropropanedinitrile (CID 134872272) is 2-bromo-2-fluoropropanedinitrile.
What is the SMILES notation for 2-bromo-2-fluoropropanedinitrile?
The canonical SMILES for 2-bromo-2-fluoropropanedinitrile is N#CC(F)(Br)C#N.
What is the InChIKey of 2-bromo-2-fluoropropanedinitrile?
The InChIKey is XVCPKMQLKLPJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3BrFN2/c4-3(5,1-6)2-7.
What are the key properties of 2-bromo-2-fluoropropanedinitrile?
2-bromo-2-fluoropropanedinitrile has a molecular weight of 162.95 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-fluoropropanedinitrile is sourced from PubChem (CID 134872272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).