4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene

C13H11BrFIO2S — CID 79684071

IUPAC4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene
SMILESCOc1cc(F)c(C(Br)c2csc(I)c2)cc1OC
InChIInChI=1S/C13H11BrFIO2S/c1-17-10-4-8(9(15)5-11(10)18-2)13(14)7-3-12(16)19-6-7/h3-6,13H,1-2H3
InChIKeyKQEUVUIEYRHALR-UHFFFAOYSA-N
MW457.10 g/mol
LogP4.99
Rot. Bonds4

About 4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene

4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene (PubChem CID 79684071) has the molecular formula C13H11BrFIO2S and a molecular weight of 457.10 g/mol. Its IUPAC name is 4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene.

Molecular Properties

Compound Name4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene
PubChem CID79684071
Molecular FormulaC13H11BrFIO2S
Molecular Weight457.10 g/mol
Exact Mass455.87
IUPAC Name4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene
SMILESCOc1cc(F)c(C(Br)c2csc(I)c2)cc1OC
InChIInChI=1S/C13H11BrFIO2S/c1-17-10-4-8(9(15)5-11(10)18-2)13(14)7-3-12(16)19-6-7/h3-6,13H,1-2H3
InChIKeyKQEUVUIEYRHALR-UHFFFAOYSA-N
XLogP4.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.10
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine
CID 103394542
4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene
CID 81050515
2-bromo-4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964668
N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 103394722
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447907
4-[bromo-(4-fluorophenyl)methyl]-2-iodothiophene
CID 79683828
2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 55125430
1-(3-fluoro-4-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine
CID 79693835
1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447999
N-[(3-fluoro-4-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79694017
[(2-fluoro-3-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]hydrazine
CID 105329391
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-iodothiophene
CID 79691202

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene?
The IUPAC name of 4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene (CID 79684071) is 4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene.
What is the SMILES notation for 4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene?
The canonical SMILES for 4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene is COc1cc(F)c(C(Br)c2csc(I)c2)cc1OC.
What is the InChIKey of 4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene?
The InChIKey is KQEUVUIEYRHALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFIO2S/c1-17-10-4-8(9(15)5-11(10)18-2)13(14)7-3-12(16)19-6-7/h3-6,13H,1-2H3.
What are the key properties of 4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene?
4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene has a molecular weight of 457.10 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene is sourced from PubChem (CID 79684071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).