2-bromo-3-cyano-6-fluorobenzoic acid

C8H3BrFNO2 — CID 70873211

IUPAC2-bromo-3-cyano-6-fluorobenzoic acid
SMILESN#Cc1ccc(F)c(C(=O)O)c1Br
InChIInChI=1S/C8H3BrFNO2/c9-7-4(3-11)1-2-5(10)6(7)8(12)13/h1-2H,(H,12,13)
InChIKeyOGUNLOUDMMREBF-UHFFFAOYSA-N
MW244.02 g/mol
LogP2.16
Rot. Bonds1

About 2-bromo-3-cyano-6-fluorobenzoic acid

2-bromo-3-cyano-6-fluorobenzoic acid (PubChem CID 70873211) has the molecular formula C8H3BrFNO2 and a molecular weight of 244.02 g/mol. Its IUPAC name is 2-bromo-3-cyano-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-3-cyano-6-fluorobenzoic acid
PubChem CID70873211
Molecular FormulaC8H3BrFNO2
Molecular Weight244.02 g/mol
Exact Mass242.93
IUPAC Name2-bromo-3-cyano-6-fluorobenzoic acid
SMILESN#Cc1ccc(F)c(C(=O)O)c1Br
InChIInChI=1S/C8H3BrFNO2/c9-7-4(3-11)1-2-5(10)6(7)8(12)13/h1-2H,(H,12,13)
InChIKeyOGUNLOUDMMREBF-UHFFFAOYSA-N
XLogP2.16
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.02
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-cyano-6-fluorobenzoic acid?
The IUPAC name of 2-bromo-3-cyano-6-fluorobenzoic acid (CID 70873211) is 2-bromo-3-cyano-6-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-3-cyano-6-fluorobenzoic acid?
The canonical SMILES for 2-bromo-3-cyano-6-fluorobenzoic acid is N#Cc1ccc(F)c(C(=O)O)c1Br.
What is the InChIKey of 2-bromo-3-cyano-6-fluorobenzoic acid?
The InChIKey is OGUNLOUDMMREBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrFNO2/c9-7-4(3-11)1-2-5(10)6(7)8(12)13/h1-2H,(H,12,13).
What are the key properties of 2-bromo-3-cyano-6-fluorobenzoic acid?
2-bromo-3-cyano-6-fluorobenzoic acid has a molecular weight of 244.02 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-cyano-6-fluorobenzoic acid is sourced from PubChem (CID 70873211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).