3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran

C16H13BrClFO2 — CID 103396318

IUPAC3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESCOc1cc(F)c(Br)cc1C(Cl)C1COc2ccccc21
InChIInChI=1S/C16H13BrClFO2/c1-20-15-7-13(19)12(17)6-10(15)16(18)11-8-21-14-5-3-2-4-9(11)14/h2-7,11,16H,8H2,1H3
InChIKeyWXZAZXMLGMVMBV-UHFFFAOYSA-N
MW371.63 g/mol
LogP5.05
Rot. Bonds3

About 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran

3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran (PubChem CID 103396318) has the molecular formula C16H13BrClFO2 and a molecular weight of 371.63 g/mol. Its IUPAC name is 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
PubChem CID103396318
Molecular FormulaC16H13BrClFO2
Molecular Weight371.63 g/mol
Exact Mass369.98
IUPAC Name3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
SMILESCOc1cc(F)c(Br)cc1C(Cl)C1COc2ccccc21
InChIInChI=1S/C16H13BrClFO2/c1-20-15-7-13(19)12(17)6-10(15)16(18)11-8-21-14-5-3-2-4-9(11)14/h2-7,11,16H,8H2,1H3
InChIKeyWXZAZXMLGMVMBV-UHFFFAOYSA-N
XLogP5.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.63
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran 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

3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 103396536
1-bromo-5-[chloro(cyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396342
3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 115484743
1-bromo-5-(1-chloro-2-methyl-2-phenylpropyl)-2-fluoro-4-methoxybenzene
CID 103396341
2-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]bicyclo[2.2.1]heptane
CID 103396366
1-bromo-5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396390
1-bromo-5-[(2-bromo-6-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396331
(2,5-dibromo-4-methylphenyl)-(2,3-dihydro-1-benzofuran-3-yl)methanol
CID 81473974
1-bromo-5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2-fluoro-4-methoxybenzene
CID 103396203
4-[chloro-(2-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63709933
1-bromo-5-(1-chloro-2-phenylbutyl)-2-fluoro-4-methoxybenzene
CID 103396168
1-bromo-5-[chloro-(2,4,6-trifluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396173

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran (CID 103396318) is 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran is COc1cc(F)c(Br)cc1C(Cl)C1COc2ccccc21.
What is the InChIKey of 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
The InChIKey is WXZAZXMLGMVMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClFO2/c1-20-15-7-13(19)12(17)6-10(15)16(18)11-8-21-14-5-3-2-4-9(11)14/h2-7,11,16H,8H2,1H3.
What are the key properties of 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran?
3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran has a molecular weight of 371.63 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 103396318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).