3-(2-bromophenyl)-4-fluorobenzoic acid

C13H8BrFO2 — CID 107957461

IUPAC3-(2-bromophenyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-c2ccccc2Br)c1
InChIInChI=1S/C13H8BrFO2/c14-11-4-2-1-3-9(11)10-7-8(13(16)17)5-6-12(10)15/h1-7H,(H,16,17)
InChIKeyROFFDXRXZZYXCJ-UHFFFAOYSA-N
MW295.11 g/mol
LogP3.95
Rot. Bonds2

About 3-(2-bromophenyl)-4-fluorobenzoic acid

3-(2-bromophenyl)-4-fluorobenzoic acid (PubChem CID 107957461) has the molecular formula C13H8BrFO2 and a molecular weight of 295.11 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-fluorobenzoic acid
PubChem CID107957461
Molecular FormulaC13H8BrFO2
Molecular Weight295.11 g/mol
Exact Mass293.97
IUPAC Name3-(2-bromophenyl)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-c2ccccc2Br)c1
InChIInChI=1S/C13H8BrFO2/c14-11-4-2-1-3-9(11)10-7-8(13(16)17)5-6-12(10)15/h1-7H,(H,16,17)
InChIKeyROFFDXRXZZYXCJ-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.11
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(2-bromophenyl)-4-fluorobenzoic acid (CID 107957461) is 3-(2-bromophenyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(2-bromophenyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(2-bromophenyl)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(-c2ccccc2Br)c1.
What is the InChIKey of 3-(2-bromophenyl)-4-fluorobenzoic acid?
The InChIKey is ROFFDXRXZZYXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFO2/c14-11-4-2-1-3-9(11)10-7-8(13(16)17)5-6-12(10)15/h1-7H,(H,16,17).
What are the key properties of 3-(2-bromophenyl)-4-fluorobenzoic acid?
3-(2-bromophenyl)-4-fluorobenzoic acid has a molecular weight of 295.11 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-4-fluorobenzoic acid is sourced from PubChem (CID 107957461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).