3-(4-bromo-2-fluorophenoxy)propanenitrile

C9H7BrFNO — CID 43084325

IUPAC3-(4-bromo-2-fluorophenoxy)propanenitrile
SMILESN#CCCOc1ccc(Br)cc1F
InChIInChI=1S/C9H7BrFNO/c10-7-2-3-9(8(11)6-7)13-5-1-4-12/h2-3,6H,1,5H2
InChIKeyGSLDGQGPBPTOQN-UHFFFAOYSA-N
MW244.06 g/mol
LogP2.88
Rot. Bonds3

About 3-(4-bromo-2-fluorophenoxy)propanenitrile

3-(4-bromo-2-fluorophenoxy)propanenitrile (PubChem CID 43084325) has the molecular formula C9H7BrFNO and a molecular weight of 244.06 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenoxy)propanenitrile.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenoxy)propanenitrile
PubChem CID43084325
Molecular FormulaC9H7BrFNO
Molecular Weight244.06 g/mol
Exact Mass242.97
IUPAC Name3-(4-bromo-2-fluorophenoxy)propanenitrile
SMILESN#CCCOc1ccc(Br)cc1F
InChIInChI=1S/C9H7BrFNO/c10-7-2-3-9(8(11)6-7)13-5-1-4-12/h2-3,6H,1,5H2
InChIKeyGSLDGQGPBPTOQN-UHFFFAOYSA-N
XLogP2.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.06
LogP ≤ 52.88
H-Bond Donors ≤ 50
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-(4-bromo-2-fluorophenoxy)propanenitrile?
The IUPAC name of 3-(4-bromo-2-fluorophenoxy)propanenitrile (CID 43084325) is 3-(4-bromo-2-fluorophenoxy)propanenitrile.
What is the SMILES notation for 3-(4-bromo-2-fluorophenoxy)propanenitrile?
The canonical SMILES for 3-(4-bromo-2-fluorophenoxy)propanenitrile is N#CCCOc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenoxy)propanenitrile?
The InChIKey is GSLDGQGPBPTOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO/c10-7-2-3-9(8(11)6-7)13-5-1-4-12/h2-3,6H,1,5H2.
What are the key properties of 3-(4-bromo-2-fluorophenoxy)propanenitrile?
3-(4-bromo-2-fluorophenoxy)propanenitrile has a molecular weight of 244.06 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenoxy)propanenitrile is sourced from PubChem (CID 43084325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).