methyl 4-(2-bromoethyl)-2,3-difluorobenzoate

C10H9BrF2O2 — CID 175265432

IUPACmethyl 4-(2-bromoethyl)-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(CCBr)c(F)c1F
InChIInChI=1S/C10H9BrF2O2/c1-15-10(14)7-3-2-6(4-5-11)8(12)9(7)13/h2-3H,4-5H2,1H3
InChIKeyUCOHCSSRZWTLRK-UHFFFAOYSA-N
MW279.08 g/mol
LogP2.69
Rot. Bonds3

About methyl 4-(2-bromoethyl)-2,3-difluorobenzoate

methyl 4-(2-bromoethyl)-2,3-difluorobenzoate (PubChem CID 175265432) has the molecular formula C10H9BrF2O2 and a molecular weight of 279.08 g/mol. Its IUPAC name is methyl 4-(2-bromoethyl)-2,3-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-bromoethyl)-2,3-difluorobenzoate
PubChem CID175265432
Molecular FormulaC10H9BrF2O2
Molecular Weight279.08 g/mol
Exact Mass277.98
IUPAC Namemethyl 4-(2-bromoethyl)-2,3-difluorobenzoate
SMILESCOC(=O)c1ccc(CCBr)c(F)c1F
InChIInChI=1S/C10H9BrF2O2/c1-15-10(14)7-3-2-6(4-5-11)8(12)9(7)13/h2-3H,4-5H2,1H3
InChIKeyUCOHCSSRZWTLRK-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-(2-bromoethyl)-2,3-difluorobenzoate 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 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
methyl 2-fluoro-3-propanoylbenzoate
CID 178189126
methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943
methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 2,3-difluoro-4-(4-propylphenyl)benzoate
CID 142331616
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
methyl 2-bromo-4-(3-bromopropanoyl)benzoate
CID 134648648
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888
methyl 5-(bromomethyl)-2-[2-(4-fluorophenyl)ethyl]benzoate
CID 18474623
2-amino-1-[2,3-difluoro-4-(methoxymethyl)phenyl]ethanone
CID 117306249

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromoethyl)-2,3-difluorobenzoate?
The IUPAC name of methyl 4-(2-bromoethyl)-2,3-difluorobenzoate (CID 175265432) is methyl 4-(2-bromoethyl)-2,3-difluorobenzoate.
What is the SMILES notation for methyl 4-(2-bromoethyl)-2,3-difluorobenzoate?
The canonical SMILES for methyl 4-(2-bromoethyl)-2,3-difluorobenzoate is COC(=O)c1ccc(CCBr)c(F)c1F.
What is the InChIKey of methyl 4-(2-bromoethyl)-2,3-difluorobenzoate?
The InChIKey is UCOHCSSRZWTLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2/c1-15-10(14)7-3-2-6(4-5-11)8(12)9(7)13/h2-3H,4-5H2,1H3.
What are the key properties of methyl 4-(2-bromoethyl)-2,3-difluorobenzoate?
methyl 4-(2-bromoethyl)-2,3-difluorobenzoate has a molecular weight of 279.08 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromoethyl)-2,3-difluorobenzoate is sourced from PubChem (CID 175265432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).