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

C14H14BrFO2S — CID 55125430

IUPAC2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene
SMILESCOc1cc(F)c(C(Br)c2ccc(C)s2)cc1OC
InChIInChI=1S/C14H14BrFO2S/c1-8-4-5-13(19-8)14(15)9-6-11(17-2)12(18-3)7-10(9)16/h4-7,14H,1-3H3
InChIKeyQUXCHWNGCMVALA-UHFFFAOYSA-N
MW345.23 g/mol
LogP4.70
Rot. Bonds4

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

2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene (PubChem CID 55125430) has the molecular formula C14H14BrFO2S and a molecular weight of 345.23 g/mol. Its IUPAC name is 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene
PubChem CID55125430
Molecular FormulaC14H14BrFO2S
Molecular Weight345.23 g/mol
Exact Mass343.99
IUPAC Name2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene
SMILESCOc1cc(F)c(C(Br)c2ccc(C)s2)cc1OC
InChIInChI=1S/C14H14BrFO2S/c1-8-4-5-13(19-8)14(15)9-6-11(17-2)12(18-3)7-10(9)16/h4-7,14H,1-3H3
InChIKeyQUXCHWNGCMVALA-UHFFFAOYSA-N
XLogP4.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 105057371
2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene
CID 61085099
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylthiophene
CID 63435888
2-[bromo-(5-bromo-2-fluorophenyl)methyl]-5-methylthiophene
CID 63435784
2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene
CID 61096894
2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene
CID 79755175
1-[bromo-(2,5-dimethylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447999
2-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]-5-methylthiophene
CID 61084080
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene
CID 63439323
3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440541
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447907
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene
CID 107991587

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene?
The IUPAC name of 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene (CID 55125430) is 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene?
The canonical SMILES for 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene is COc1cc(F)c(C(Br)c2ccc(C)s2)cc1OC.
What is the InChIKey of 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene?
The InChIKey is QUXCHWNGCMVALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFO2S/c1-8-4-5-13(19-8)14(15)9-6-11(17-2)12(18-3)7-10(9)16/h4-7,14H,1-3H3.
What are the key properties of 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene?
2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene has a molecular weight of 345.23 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 55125430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).