3-(5-bromo-2-fluoroanilino)propanenitrile

C9H8BrFN2 — CID 43555642

IUPAC3-(5-bromo-2-fluoroanilino)propanenitrile
SMILESN#CCCNc1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFN2/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-3,6,13H,1,5H2
InChIKeyXUAWZTSDYLOPSQ-UHFFFAOYSA-N
MW243.08 g/mol
LogP2.91
Rot. Bonds3

About 3-(5-bromo-2-fluoroanilino)propanenitrile

3-(5-bromo-2-fluoroanilino)propanenitrile (PubChem CID 43555642) has the molecular formula C9H8BrFN2 and a molecular weight of 243.08 g/mol. Its IUPAC name is 3-(5-bromo-2-fluoroanilino)propanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-fluoroanilino)propanenitrile
PubChem CID43555642
Molecular FormulaC9H8BrFN2
Molecular Weight243.08 g/mol
Exact Mass241.99
IUPAC Name3-(5-bromo-2-fluoroanilino)propanenitrile
SMILESN#CCCNc1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFN2/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-3,6,13H,1,5H2
InChIKeyXUAWZTSDYLOPSQ-UHFFFAOYSA-N
XLogP2.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.08
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluoroanilino)propanenitrile?
The IUPAC name of 3-(5-bromo-2-fluoroanilino)propanenitrile (CID 43555642) is 3-(5-bromo-2-fluoroanilino)propanenitrile.
What is the SMILES notation for 3-(5-bromo-2-fluoroanilino)propanenitrile?
The canonical SMILES for 3-(5-bromo-2-fluoroanilino)propanenitrile is N#CCCNc1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluoroanilino)propanenitrile?
The InChIKey is XUAWZTSDYLOPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFN2/c10-7-2-3-8(11)9(6-7)13-5-1-4-12/h2-3,6,13H,1,5H2.
What are the key properties of 3-(5-bromo-2-fluoroanilino)propanenitrile?
3-(5-bromo-2-fluoroanilino)propanenitrile has a molecular weight of 243.08 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluoroanilino)propanenitrile is sourced from PubChem (CID 43555642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).