4-bromo-3-(2-fluoroethoxymethyl)benzonitrile

C10H9BrFNO — CID 22574671

IUPAC4-bromo-3-(2-fluoroethoxymethyl)benzonitrile
SMILESN#Cc1ccc(Br)c(COCCF)c1
InChIInChI=1S/C10H9BrFNO/c11-10-2-1-8(6-13)5-9(10)7-14-4-3-12/h1-2,5H,3-4,7H2
InChIKeyJOTOLSXEALRDQD-UHFFFAOYSA-N
MW258.09 g/mol
LogP2.81
Rot. Bonds4

About 4-bromo-3-(2-fluoroethoxymethyl)benzonitrile

4-bromo-3-(2-fluoroethoxymethyl)benzonitrile (PubChem CID 22574671) has the molecular formula C10H9BrFNO and a molecular weight of 258.09 g/mol. Its IUPAC name is 4-bromo-3-(2-fluoroethoxymethyl)benzonitrile.

Molecular Properties

Compound Name4-bromo-3-(2-fluoroethoxymethyl)benzonitrile
PubChem CID22574671
Molecular FormulaC10H9BrFNO
Molecular Weight258.09 g/mol
Exact Mass256.99
IUPAC Name4-bromo-3-(2-fluoroethoxymethyl)benzonitrile
SMILESN#Cc1ccc(Br)c(COCCF)c1
InChIInChI=1S/C10H9BrFNO/c11-10-2-1-8(6-13)5-9(10)7-14-4-3-12/h1-2,5H,3-4,7H2
InChIKeyJOTOLSXEALRDQD-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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-bromo-3-(2-fluoroethoxymethyl)benzonitrile?
The IUPAC name of 4-bromo-3-(2-fluoroethoxymethyl)benzonitrile (CID 22574671) is 4-bromo-3-(2-fluoroethoxymethyl)benzonitrile.
What is the SMILES notation for 4-bromo-3-(2-fluoroethoxymethyl)benzonitrile?
The canonical SMILES for 4-bromo-3-(2-fluoroethoxymethyl)benzonitrile is N#Cc1ccc(Br)c(COCCF)c1.
What is the InChIKey of 4-bromo-3-(2-fluoroethoxymethyl)benzonitrile?
The InChIKey is JOTOLSXEALRDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO/c11-10-2-1-8(6-13)5-9(10)7-14-4-3-12/h1-2,5H,3-4,7H2.
What are the key properties of 4-bromo-3-(2-fluoroethoxymethyl)benzonitrile?
4-bromo-3-(2-fluoroethoxymethyl)benzonitrile has a molecular weight of 258.09 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-fluoroethoxymethyl)benzonitrile is sourced from PubChem (CID 22574671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).