4-(4-bromo-2-fluorophenoxy)butanenitrile

C10H9BrFNO — CID 43084326

IUPAC4-(4-bromo-2-fluorophenoxy)butanenitrile
SMILESN#CCCCOc1ccc(Br)cc1F
InChIInChI=1S/C10H9BrFNO/c11-8-3-4-10(9(12)7-8)14-6-2-1-5-13/h3-4,7H,1-2,6H2
InChIKeyNGJWIWPPFHQTJX-UHFFFAOYSA-N
MW258.09 g/mol
LogP3.27
Rot. Bonds4

About 4-(4-bromo-2-fluorophenoxy)butanenitrile

4-(4-bromo-2-fluorophenoxy)butanenitrile (PubChem CID 43084326) has the molecular formula C10H9BrFNO and a molecular weight of 258.09 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenoxy)butanenitrile.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenoxy)butanenitrile
PubChem CID43084326
Molecular FormulaC10H9BrFNO
Molecular Weight258.09 g/mol
Exact Mass256.99
IUPAC Name4-(4-bromo-2-fluorophenoxy)butanenitrile
SMILESN#CCCCOc1ccc(Br)cc1F
InChIInChI=1S/C10H9BrFNO/c11-8-3-4-10(9(12)7-8)14-6-2-1-5-13/h3-4,7H,1-2,6H2
InChIKeyNGJWIWPPFHQTJX-UHFFFAOYSA-N
XLogP3.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 53.27
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 4-(4-bromo-2-fluorophenoxy)butanenitrile?
The IUPAC name of 4-(4-bromo-2-fluorophenoxy)butanenitrile (CID 43084326) is 4-(4-bromo-2-fluorophenoxy)butanenitrile.
What is the SMILES notation for 4-(4-bromo-2-fluorophenoxy)butanenitrile?
The canonical SMILES for 4-(4-bromo-2-fluorophenoxy)butanenitrile is N#CCCCOc1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluorophenoxy)butanenitrile?
The InChIKey is NGJWIWPPFHQTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO/c11-8-3-4-10(9(12)7-8)14-6-2-1-5-13/h3-4,7H,1-2,6H2.
What are the key properties of 4-(4-bromo-2-fluorophenoxy)butanenitrile?
4-(4-bromo-2-fluorophenoxy)butanenitrile has a molecular weight of 258.09 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenoxy)butanenitrile is sourced from PubChem (CID 43084326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).