2-(4-bromo-2-fluorophenoxy)acetonitrile

C8H5BrFNO — CID 43084322

IUPAC2-(4-bromo-2-fluorophenoxy)acetonitrile
SMILESN#CCOc1ccc(Br)cc1F
InChIInChI=1S/C8H5BrFNO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
InChIKeyFESVAUQUEOSFQZ-UHFFFAOYSA-N
MW230.04 g/mol
LogP2.49
Rot. Bonds2

About 2-(4-bromo-2-fluorophenoxy)acetonitrile

2-(4-bromo-2-fluorophenoxy)acetonitrile (PubChem CID 43084322) has the molecular formula C8H5BrFNO and a molecular weight of 230.04 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)acetonitrile
PubChem CID43084322
Molecular FormulaC8H5BrFNO
Molecular Weight230.04 g/mol
Exact Mass228.95
IUPAC Name2-(4-bromo-2-fluorophenoxy)acetonitrile
SMILESN#CCOc1ccc(Br)cc1F
InChIInChI=1S/C8H5BrFNO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
InChIKeyFESVAUQUEOSFQZ-UHFFFAOYSA-N
XLogP2.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2,5-difluorophenoxy)acetonitrile
CID 91658316
2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile
CID 107686306
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
2-(4-bromo-2-formylphenoxy)acetonitrile
CID 3679753
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
O-[2-(4-bromo-2-fluorophenoxy)ethyl]hydroxylamine
CID 83396466
4-bromo-1-(2-bromoprop-2-enoxy)-2-fluorobenzene
CID 130721910
2-(4-bromo-2-fluorophenoxy)-N-(cyanomethyl)-N-ethylacetamide
CID 47082970
2-[4-bromo-2-[(2-phenylhydrazinyl)methyl]phenoxy]acetonitrile
CID 169385065
2-[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenoxy]acetonitrile
CID 155271031
2-(4-amino-2,5-difluorophenoxy)acetonitrile
CID 63600040
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
CID 60883116

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)acetonitrile?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)acetonitrile (CID 43084322) is 2-(4-bromo-2-fluorophenoxy)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)acetonitrile?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)acetonitrile is N#CCOc1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)acetonitrile?
The InChIKey is FESVAUQUEOSFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2.
What are the key properties of 2-(4-bromo-2-fluorophenoxy)acetonitrile?
2-(4-bromo-2-fluorophenoxy)acetonitrile has a molecular weight of 230.04 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)acetonitrile is sourced from PubChem (CID 43084322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).