2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran

C13H12BrClO2 — CID 61082512

IUPAC2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran
SMILESCOc1ccc(Br)cc1C(Cl)c1occc1C
InChIInChI=1S/C13H12BrClO2/c1-8-5-6-17-13(8)12(15)10-7-9(14)3-4-11(10)16-2/h3-7,12H,1-2H3
InChIKeyRUCZACTVFMWUSX-UHFFFAOYSA-N
MW315.59 g/mol
LogP4.69
Rot. Bonds3

About 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran

2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran (PubChem CID 61082512) has the molecular formula C13H12BrClO2 and a molecular weight of 315.59 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran
PubChem CID61082512
Molecular FormulaC13H12BrClO2
Molecular Weight315.59 g/mol
Exact Mass313.97
IUPAC Name2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran
SMILESCOc1ccc(Br)cc1C(Cl)c1occc1C
InChIInChI=1S/C13H12BrClO2/c1-8-5-6-17-13(8)12(15)10-7-9(14)3-4-11(10)16-2/h3-7,12H,1-2H3
InChIKeyRUCZACTVFMWUSX-UHFFFAOYSA-N
XLogP4.69
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655
2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983422
2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-5-methylfuran
CID 61082150
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882
2-[bromo-(2,5-dimethoxyphenyl)methyl]-3-methylfuran
CID 61096479
(3-bromofuran-2-yl)-(5-bromo-2-methoxyphenyl)methanol
CID 63941437
1-bromo-3-[(5-bromo-2-methoxyphenyl)-chloromethyl]-5-methylbenzene
CID 113460980
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
4-bromo-2-[chloro-(2-fluorophenyl)methyl]-1-methoxybenzene
CID 55198482
bromo-(5-bromo-2-methoxyphenyl)methanamine
CID 116947587
4-bromo-2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 63427533
1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2,4-dichlorobenzene
CID 63427314

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran (CID 61082512) is 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran is COc1ccc(Br)cc1C(Cl)c1occc1C.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran?
The InChIKey is RUCZACTVFMWUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClO2/c1-8-5-6-17-13(8)12(15)10-7-9(14)3-4-11(10)16-2/h3-7,12H,1-2H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran?
2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran has a molecular weight of 315.59 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran is sourced from PubChem (CID 61082512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).