2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile

C14H7BrFNO2 — CID 90375104

IUPAC2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Oc1ccc(Br)c(C=O)c1
InChIInChI=1S/C14H7BrFNO2/c15-13-3-2-12(6-10(13)8-18)19-14-4-1-11(16)5-9(14)7-17/h1-6,8H
InChIKeyQFRWSQLBQSPTTH-UHFFFAOYSA-N
MW320.12 g/mol
LogP4.06
Rot. Bonds3

About 2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile

2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile (PubChem CID 90375104) has the molecular formula C14H7BrFNO2 and a molecular weight of 320.12 g/mol. Its IUPAC name is 2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile
PubChem CID90375104
Molecular FormulaC14H7BrFNO2
Molecular Weight320.12 g/mol
Exact Mass318.96
IUPAC Name2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1Oc1ccc(Br)c(C=O)c1
InChIInChI=1S/C14H7BrFNO2/c15-13-3-2-12(6-10(13)8-18)19-14-4-1-11(16)5-9(14)7-17/h1-6,8H
InChIKeyQFRWSQLBQSPTTH-UHFFFAOYSA-N
XLogP4.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.12
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile?
The IUPAC name of 2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile (CID 90375104) is 2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile.
What is the SMILES notation for 2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile?
The canonical SMILES for 2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile is N#Cc1cc(F)ccc1Oc1ccc(Br)c(C=O)c1.
What is the InChIKey of 2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile?
The InChIKey is QFRWSQLBQSPTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrFNO2/c15-13-3-2-12(6-10(13)8-18)19-14-4-1-11(16)5-9(14)7-17/h1-6,8H.
What are the key properties of 2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile?
2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile has a molecular weight of 320.12 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-formylphenoxy)-5-fluorobenzonitrile is sourced from PubChem (CID 90375104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).