2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile

C14H8BrClFNO — CID 18456833

IUPAC2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile
SMILESN#CCc1ccc(Cl)c(Oc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C14H8BrClFNO/c15-10-6-11(17)8-12(7-10)19-14-5-9(3-4-18)1-2-13(14)16/h1-2,5-8H,3H2
InChIKeyNTEZWIQFQYKLJI-UHFFFAOYSA-N
MW340.58 g/mol
LogP5.10
Rot. Bonds3

About 2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile

2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile (PubChem CID 18456833) has the molecular formula C14H8BrClFNO and a molecular weight of 340.58 g/mol. Its IUPAC name is 2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile
PubChem CID18456833
Molecular FormulaC14H8BrClFNO
Molecular Weight340.58 g/mol
Exact Mass338.95
IUPAC Name2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile
SMILESN#CCc1ccc(Cl)c(Oc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C14H8BrClFNO/c15-10-6-11(17)8-12(7-10)19-14-5-9(3-4-18)1-2-13(14)16/h1-2,5-8H,3H2
InChIKeyNTEZWIQFQYKLJI-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile?
The IUPAC name of 2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile (CID 18456833) is 2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile.
What is the SMILES notation for 2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile?
The canonical SMILES for 2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile is N#CCc1ccc(Cl)c(Oc2cc(F)cc(Br)c2)c1.
What is the InChIKey of 2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile?
The InChIKey is NTEZWIQFQYKLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClFNO/c15-10-6-11(17)8-12(7-10)19-14-5-9(3-4-18)1-2-13(14)16/h1-2,5-8H,3H2.
What are the key properties of 2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile?
2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile has a molecular weight of 340.58 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-5-fluorophenoxy)-4-chlorophenyl]acetonitrile is sourced from PubChem (CID 18456833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).