5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile

C8H4BrF2NO — CID 177183901

IUPAC5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile
SMILESN#Cc1cc(Br)c(OCF)cc1F
InChIInChI=1S/C8H4BrF2NO/c9-6-1-5(3-12)7(11)2-8(6)13-4-10/h1-2H,4H2
InChIKeyGMAZSNQKICUSNR-UHFFFAOYSA-N
MW248.03 g/mol
LogP2.77
Rot. Bonds2

About 5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile

5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile (PubChem CID 177183901) has the molecular formula C8H4BrF2NO and a molecular weight of 248.03 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile
PubChem CID177183901
Molecular FormulaC8H4BrF2NO
Molecular Weight248.03 g/mol
Exact Mass246.94
IUPAC Name5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile
SMILESN#Cc1cc(Br)c(OCF)cc1F
InChIInChI=1S/C8H4BrF2NO/c9-6-1-5(3-12)7(11)2-8(6)13-4-10/h1-2H,4H2
InChIKeyGMAZSNQKICUSNR-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile?
The IUPAC name of 5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile (CID 177183901) is 5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile is N#Cc1cc(Br)c(OCF)cc1F.
What is the InChIKey of 5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile?
The InChIKey is GMAZSNQKICUSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2NO/c9-6-1-5(3-12)7(11)2-8(6)13-4-10/h1-2H,4H2.
What are the key properties of 5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile?
5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile has a molecular weight of 248.03 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-(fluoromethoxy)benzonitrile is sourced from PubChem (CID 177183901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).