2-(5-bromo-2,3-difluorophenyl)acetonitrile

C8H4BrF2N — CID 84795160

IUPAC2-(5-bromo-2,3-difluorophenyl)acetonitrile
SMILESN#CCc1cc(Br)cc(F)c1F
InChIInChI=1S/C8H4BrF2N/c9-6-3-5(1-2-12)8(11)7(10)4-6/h3-4H,1H2
InChIKeySSZKSKWNLJSZDS-UHFFFAOYSA-N
MW232.03 g/mol
LogP2.79
Rot. Bonds1

About 2-(5-bromo-2,3-difluorophenyl)acetonitrile

2-(5-bromo-2,3-difluorophenyl)acetonitrile (PubChem CID 84795160) has the molecular formula C8H4BrF2N and a molecular weight of 232.03 g/mol. Its IUPAC name is 2-(5-bromo-2,3-difluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2,3-difluorophenyl)acetonitrile
PubChem CID84795160
Molecular FormulaC8H4BrF2N
Molecular Weight232.03 g/mol
Exact Mass230.95
IUPAC Name2-(5-bromo-2,3-difluorophenyl)acetonitrile
SMILESN#CCc1cc(Br)cc(F)c1F
InChIInChI=1S/C8H4BrF2N/c9-6-3-5(1-2-12)8(11)7(10)4-6/h3-4H,1H2
InChIKeySSZKSKWNLJSZDS-UHFFFAOYSA-N
XLogP2.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.03
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-difluorophenyl)acetonitrile?
The IUPAC name of 2-(5-bromo-2,3-difluorophenyl)acetonitrile (CID 84795160) is 2-(5-bromo-2,3-difluorophenyl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2,3-difluorophenyl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2,3-difluorophenyl)acetonitrile is N#CCc1cc(Br)cc(F)c1F.
What is the InChIKey of 2-(5-bromo-2,3-difluorophenyl)acetonitrile?
The InChIKey is SSZKSKWNLJSZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2N/c9-6-3-5(1-2-12)8(11)7(10)4-6/h3-4H,1H2.
What are the key properties of 2-(5-bromo-2,3-difluorophenyl)acetonitrile?
2-(5-bromo-2,3-difluorophenyl)acetonitrile has a molecular weight of 232.03 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-difluorophenyl)acetonitrile is sourced from PubChem (CID 84795160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).