2-(3-bromo-2-fluorophenyl)acetonitrile

C8H5BrFN — CID 26985257

IUPAC2-(3-bromo-2-fluorophenyl)acetonitrile
SMILESN#CCc1cccc(Br)c1F
InChIInChI=1S/C8H5BrFN/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
InChIKeyJKRBRQNAVKGEHZ-UHFFFAOYSA-N
MW214.04 g/mol
LogP2.65
Rot. Bonds1

About 2-(3-bromo-2-fluorophenyl)acetonitrile

2-(3-bromo-2-fluorophenyl)acetonitrile (PubChem CID 26985257) has the molecular formula C8H5BrFN and a molecular weight of 214.04 g/mol. Its IUPAC name is 2-(3-bromo-2-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-2-fluorophenyl)acetonitrile
PubChem CID26985257
Molecular FormulaC8H5BrFN
Molecular Weight214.04 g/mol
Exact Mass212.96
IUPAC Name2-(3-bromo-2-fluorophenyl)acetonitrile
SMILESN#CCc1cccc(Br)c1F
InChIInChI=1S/C8H5BrFN/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
InChIKeyJKRBRQNAVKGEHZ-UHFFFAOYSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.04
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluorophenyl)acetonitrile?
The IUPAC name of 2-(3-bromo-2-fluorophenyl)acetonitrile (CID 26985257) is 2-(3-bromo-2-fluorophenyl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-2-fluorophenyl)acetonitrile?
The canonical SMILES for 2-(3-bromo-2-fluorophenyl)acetonitrile is N#CCc1cccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2-fluorophenyl)acetonitrile?
The InChIKey is JKRBRQNAVKGEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2.
What are the key properties of 2-(3-bromo-2-fluorophenyl)acetonitrile?
2-(3-bromo-2-fluorophenyl)acetonitrile has a molecular weight of 214.04 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-fluorophenyl)acetonitrile is sourced from PubChem (CID 26985257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).