2-(4-bromo-2,5-difluorophenoxy)acetonitrile

C8H4BrF2NO — CID 91658316

IUPAC2-(4-bromo-2,5-difluorophenoxy)acetonitrile
SMILESN#CCOc1cc(F)c(Br)cc1F
InChIInChI=1S/C8H4BrF2NO/c9-5-3-7(11)8(4-6(5)10)13-2-1-12/h3-4H,2H2
InChIKeyGAPMBTCSUWWWDI-UHFFFAOYSA-N
MW248.03 g/mol
LogP2.63
Rot. Bonds2

About 2-(4-bromo-2,5-difluorophenoxy)acetonitrile

2-(4-bromo-2,5-difluorophenoxy)acetonitrile (PubChem CID 91658316) has the molecular formula C8H4BrF2NO and a molecular weight of 248.03 g/mol. Its IUPAC name is 2-(4-bromo-2,5-difluorophenoxy)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2,5-difluorophenoxy)acetonitrile
PubChem CID91658316
Molecular FormulaC8H4BrF2NO
Molecular Weight248.03 g/mol
Exact Mass246.94
IUPAC Name2-(4-bromo-2,5-difluorophenoxy)acetonitrile
SMILESN#CCOc1cc(F)c(Br)cc1F
InChIInChI=1S/C8H4BrF2NO/c9-5-3-7(11)8(4-6(5)10)13-2-1-12/h3-4H,2H2
InChIKeyGAPMBTCSUWWWDI-UHFFFAOYSA-N
XLogP2.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.03
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2,5-difluorophenoxy)butanenitrile
CID 91655399
2-(4-amino-2,5-difluorophenoxy)acetonitrile
CID 63600040
2-(4-bromo-2-fluorophenoxy)acetonitrile
CID 43084322
2-[4-(aminomethyl)-2-fluorophenoxy]acetonitrile
CID 107686306
2-[2-[(3-bromo-4-fluoroanilino)methyl]phenoxy]acetonitrile
CID 104775999
2-[3-[(4-bromo-2,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 107609882
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
ethyl 3-[4-bromo-5-(cyanomethoxy)-2-fluorophenyl]-3-oxopropanoate
CID 21265582
1-bromo-2,4-difluoro-5-propoxybenzene
CID 125115840
3-(4-bromo-2,5-difluorophenyl)propanenitrile
CID 84802994
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364
2-(2-chloro-5-fluorophenoxy)acetonitrile
CID 91656530

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-difluorophenoxy)acetonitrile?
The IUPAC name of 2-(4-bromo-2,5-difluorophenoxy)acetonitrile (CID 91658316) is 2-(4-bromo-2,5-difluorophenoxy)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2,5-difluorophenoxy)acetonitrile?
The canonical SMILES for 2-(4-bromo-2,5-difluorophenoxy)acetonitrile is N#CCOc1cc(F)c(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2,5-difluorophenoxy)acetonitrile?
The InChIKey is GAPMBTCSUWWWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2NO/c9-5-3-7(11)8(4-6(5)10)13-2-1-12/h3-4H,2H2.
What are the key properties of 2-(4-bromo-2,5-difluorophenoxy)acetonitrile?
2-(4-bromo-2,5-difluorophenoxy)acetonitrile has a molecular weight of 248.03 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-difluorophenoxy)acetonitrile is sourced from PubChem (CID 91658316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).