2-bromo-3-(difluoromethoxy)benzonitrile

C8H4BrF2NO — CID 118996349

IUPAC2-bromo-3-(difluoromethoxy)benzonitrile
SMILESN#Cc1cccc(OC(F)F)c1Br
InChIInChI=1S/C8H4BrF2NO/c9-7-5(4-12)2-1-3-6(7)13-8(10)11/h1-3,8H
InChIKeyUEMPLBPQSXAMLX-UHFFFAOYSA-N
MW248.03 g/mol
LogP2.92
Rot. Bonds2

About 2-bromo-3-(difluoromethoxy)benzonitrile

2-bromo-3-(difluoromethoxy)benzonitrile (PubChem CID 118996349) has the molecular formula C8H4BrF2NO and a molecular weight of 248.03 g/mol. Its IUPAC name is 2-bromo-3-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-(difluoromethoxy)benzonitrile
PubChem CID118996349
Molecular FormulaC8H4BrF2NO
Molecular Weight248.03 g/mol
Exact Mass246.94
IUPAC Name2-bromo-3-(difluoromethoxy)benzonitrile
SMILESN#Cc1cccc(OC(F)F)c1Br
InChIInChI=1S/C8H4BrF2NO/c9-7-5(4-12)2-1-3-6(7)13-8(10)11/h1-3,8H
InChIKeyUEMPLBPQSXAMLX-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2-[2-[5-bromo-2-(difluoromethoxy)phenyl]ethyl]benzene-1,3-dicarbonitrile
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2-bromo-3-propoxybenzonitrile
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2-bromo-3-(2-methoxyethoxy)benzonitrile
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[2-bromo-3-(difluoromethoxy)phenyl]hydrazine
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(difluoromethoxy)benzonitrile?
The IUPAC name of 2-bromo-3-(difluoromethoxy)benzonitrile (CID 118996349) is 2-bromo-3-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 2-bromo-3-(difluoromethoxy)benzonitrile?
The canonical SMILES for 2-bromo-3-(difluoromethoxy)benzonitrile is N#Cc1cccc(OC(F)F)c1Br.
What is the InChIKey of 2-bromo-3-(difluoromethoxy)benzonitrile?
The InChIKey is UEMPLBPQSXAMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2NO/c9-7-5(4-12)2-1-3-6(7)13-8(10)11/h1-3,8H.
What are the key properties of 2-bromo-3-(difluoromethoxy)benzonitrile?
2-bromo-3-(difluoromethoxy)benzonitrile has a molecular weight of 248.03 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 118996349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).