5-(bromomethyl)-2,4-difluorobenzoic acid

C8H5BrF2O2 — CID 66524399

IUPAC5-(bromomethyl)-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(CBr)c(F)cc1F
InChIInChI=1S/C8H5BrF2O2/c9-3-4-1-5(8(12)13)7(11)2-6(4)10/h1-2H,3H2,(H,12,13)
InChIKeyUORYDRXKSFXPEM-UHFFFAOYSA-N
MW251.03 g/mol
LogP2.56
Rot. Bonds2

About 5-(bromomethyl)-2,4-difluorobenzoic acid

5-(bromomethyl)-2,4-difluorobenzoic acid (PubChem CID 66524399) has the molecular formula C8H5BrF2O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is 5-(bromomethyl)-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(bromomethyl)-2,4-difluorobenzoic acid
PubChem CID66524399
Molecular FormulaC8H5BrF2O2
Molecular Weight251.03 g/mol
Exact Mass249.94
IUPAC Name5-(bromomethyl)-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(CBr)c(F)cc1F
InChIInChI=1S/C8H5BrF2O2/c9-3-4-1-5(8(12)13)7(11)2-6(4)10/h1-2H,3H2,(H,12,13)
InChIKeyUORYDRXKSFXPEM-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-2,4-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(chloromethyl)-2,4-difluorobenzoic acid
CID 112693918
5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
CID 171025252
4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid
CID 118353727
2,4-difluoro-5-[(methoxyamino)methyl]benzoic acid
CID 117308807
2-(bromomethyl)-4-chloro-5-fluorobenzoic acid
CID 171019929
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
5-ethyl-2-fluoro-4-methylbenzoic acid
CID 118515389
1-(bromomethyl)-5-ethyl-2,4-difluorobenzene
CID 148681980
5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
5-bromo-4-ethyl-2-fluorobenzoic acid
CID 58909932
5-(bromomethyl)-2-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 130081975
3-(bromomethyl)-5-chloro-2-fluorobenzoic acid
CID 171019585

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2,4-difluorobenzoic acid?
The IUPAC name of 5-(bromomethyl)-2,4-difluorobenzoic acid (CID 66524399) is 5-(bromomethyl)-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(bromomethyl)-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(bromomethyl)-2,4-difluorobenzoic acid is O=C(O)c1cc(CBr)c(F)cc1F.
What is the InChIKey of 5-(bromomethyl)-2,4-difluorobenzoic acid?
The InChIKey is UORYDRXKSFXPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O2/c9-3-4-1-5(8(12)13)7(11)2-6(4)10/h1-2H,3H2,(H,12,13).
What are the key properties of 5-(bromomethyl)-2,4-difluorobenzoic acid?
5-(bromomethyl)-2,4-difluorobenzoic acid has a molecular weight of 251.03 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2,4-difluorobenzoic acid is sourced from PubChem (CID 66524399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).