2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile

C14H8BrClFNO — CID 20507335

IUPAC2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile
SMILESN#CC(Br)c1ccc(F)c(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H8BrClFNO/c15-12(8-18)9-1-6-13(17)14(7-9)19-11-4-2-10(16)3-5-11/h1-7,12H
InChIKeyYCVDMHVTCDZUGY-UHFFFAOYSA-N
MW340.58 g/mol
LogP5.23
Rot. Bonds3

About 2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile

2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile (PubChem CID 20507335) has the molecular formula C14H8BrClFNO and a molecular weight of 340.58 g/mol. Its IUPAC name is 2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile
PubChem CID20507335
Molecular FormulaC14H8BrClFNO
Molecular Weight340.58 g/mol
Exact Mass338.95
IUPAC Name2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile
SMILESN#CC(Br)c1ccc(F)c(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C14H8BrClFNO/c15-12(8-18)9-1-6-13(17)14(7-9)19-11-4-2-10(16)3-5-11/h1-7,12H
InChIKeyYCVDMHVTCDZUGY-UHFFFAOYSA-N
XLogP5.23
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile?
The IUPAC name of 2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile (CID 20507335) is 2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile?
The canonical SMILES for 2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile is N#CC(Br)c1ccc(F)c(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile?
The InChIKey is YCVDMHVTCDZUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFNO/c15-12(8-18)9-1-6-13(17)14(7-9)19-11-4-2-10(16)3-5-11/h1-7,12H.
What are the key properties of 2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile?
2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile has a molecular weight of 340.58 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[3-(4-chlorophenoxy)-4-fluorophenyl]acetonitrile is sourced from PubChem (CID 20507335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).