3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile

C12H8BrFN2O3 — CID 68596924

IUPAC3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile
SMILESN#Cc1cc(OCCOc2cc(F)ccc2Br)no1
InChIInChI=1S/C12H8BrFN2O3/c13-10-2-1-8(14)5-11(10)17-3-4-18-12-6-9(7-15)19-16-12/h1-2,5-6H,3-4H2
InChIKeySHDKZQKIIBXASC-UHFFFAOYSA-N
MW327.11 g/mol
LogP2.91
Rot. Bonds5

About 3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile

3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile (PubChem CID 68596924) has the molecular formula C12H8BrFN2O3 and a molecular weight of 327.11 g/mol. Its IUPAC name is 3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile
PubChem CID68596924
Molecular FormulaC12H8BrFN2O3
Molecular Weight327.11 g/mol
Exact Mass325.97
IUPAC Name3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile
SMILESN#Cc1cc(OCCOc2cc(F)ccc2Br)no1
InChIInChI=1S/C12H8BrFN2O3/c13-10-2-1-8(14)5-11(10)17-3-4-18-12-6-9(7-15)19-16-12/h1-2,5-6H,3-4H2
InChIKeySHDKZQKIIBXASC-UHFFFAOYSA-N
XLogP2.91
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-bromo-5-fluorophenoxy)hexan-1-ol
CID 103867953
5-[(2-bromo-5-fluorophenoxy)methyl]-2-chloro-1,3-thiazole
CID 81496091
N-[2-(2-bromo-5-fluorophenoxy)ethyl]-N-methylethanesulfonamide
CID 167826342
1-bromo-4-fluoro-2-[(2-fluorophenyl)methoxy]benzene
CID 79020415
3-[(2-bromo-5-fluorophenoxy)methyl]-1-propan-2-ylpyrazole
CID 81496305
4-[(2-bromo-5-fluorophenoxy)methyl]-2-chloropyridine
CID 81495867
3-[(2-bromo-5-fluorophenoxy)methyl]-2-fluoroaniline
CID 107347993
2-[(2-bromo-5-fluorophenoxy)methyl]-5-methyloxolane
CID 103134451
1-[6-[(2-bromo-5-fluorophenoxy)methyl]-2-pyridinyl]-N-methylmethanamine
CID 106908545
5-[(2-bromo-5-fluorophenoxy)methyl]-2,4-dichloropyridine
CID 116519513
1-bromo-4-fluoro-2-[(2-iodophenyl)methoxy]benzene
CID 58564425
2-(2-bromo-5-fluorophenoxy)acetamide
CID 81494596

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile?
The IUPAC name of 3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile (CID 68596924) is 3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile.
What is the SMILES notation for 3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile?
The canonical SMILES for 3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile is N#Cc1cc(OCCOc2cc(F)ccc2Br)no1.
What is the InChIKey of 3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile?
The InChIKey is SHDKZQKIIBXASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3/c13-10-2-1-8(14)5-11(10)17-3-4-18-12-6-9(7-15)19-16-12/h1-2,5-6H,3-4H2.
What are the key properties of 3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile?
3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile has a molecular weight of 327.11 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromo-5-fluorophenoxy)ethoxy]-1,2-oxazole-5-carbonitrile is sourced from PubChem (CID 68596924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).