methyl 2,3-dichloro-5-fluorobenzoate

C8H5Cl2FO2 — CID 121228327

IUPACmethyl 2,3-dichloro-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(Cl)c1Cl
InChIInChI=1S/C8H5Cl2FO2/c1-13-8(12)5-2-4(11)3-6(9)7(5)10/h2-3H,1H3
InChIKeyLOOZPCXZXVEWBX-UHFFFAOYSA-N
MW223.03 g/mol
LogP2.92
Rot. Bonds1

About methyl 2,3-dichloro-5-fluorobenzoate

methyl 2,3-dichloro-5-fluorobenzoate (PubChem CID 121228327) has the molecular formula C8H5Cl2FO2 and a molecular weight of 223.03 g/mol. Its IUPAC name is methyl 2,3-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2,3-dichloro-5-fluorobenzoate
PubChem CID121228327
Molecular FormulaC8H5Cl2FO2
Molecular Weight223.03 g/mol
Exact Mass221.97
IUPAC Namemethyl 2,3-dichloro-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(Cl)c1Cl
InChIInChI=1S/C8H5Cl2FO2/c1-13-8(12)5-2-4(11)3-6(9)7(5)10/h2-3H,1H3
InChIKeyLOOZPCXZXVEWBX-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.03
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze methyl 2,3-dichloro-5-fluorobenzoate 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

methyl 3-chloro-2,5-difluorobenzoate
CID 79018120
(2-chloro-5-fluoro-3-methoxycarbonylphenyl)boronic acid
CID 164891137
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
2,3-dichloro-5-fluorobenzoic acid
CID 19013031
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354
methyl 2,5-difluoro-3-methoxybenzoate
CID 130786948
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 2-(chloromethyl)-3,5-difluorobenzoate
CID 130996500
methyl 2-chloro-5-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 38236031
methyl 5-fluoro-2-(2,3,6-trichlorophenyl)pyridine-3-carboxylate
CID 133090466
dimethyl 1,4,5-trichloronaphthalene-2,6-dicarboxylate
CID 23265812

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dichloro-5-fluorobenzoate?
The IUPAC name of methyl 2,3-dichloro-5-fluorobenzoate (CID 121228327) is methyl 2,3-dichloro-5-fluorobenzoate.
What is the SMILES notation for methyl 2,3-dichloro-5-fluorobenzoate?
The canonical SMILES for methyl 2,3-dichloro-5-fluorobenzoate is COC(=O)c1cc(F)cc(Cl)c1Cl.
What is the InChIKey of methyl 2,3-dichloro-5-fluorobenzoate?
The InChIKey is LOOZPCXZXVEWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2FO2/c1-13-8(12)5-2-4(11)3-6(9)7(5)10/h2-3H,1H3.
What are the key properties of methyl 2,3-dichloro-5-fluorobenzoate?
methyl 2,3-dichloro-5-fluorobenzoate has a molecular weight of 223.03 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dichloro-5-fluorobenzoate is sourced from PubChem (CID 121228327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).