5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene

C13H11BrClFOS — CID 102764930

IUPAC5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
SMILESCOc1cccc(F)c1C(Br)c1cc(C)c(Cl)s1
InChIInChI=1S/C13H11BrClFOS/c1-7-6-10(18-13(7)15)12(14)11-8(16)4-3-5-9(11)17-2/h3-6,12H,1-2H3
InChIKeyOUTOPHCRMXVDKI-UHFFFAOYSA-N
MW349.65 g/mol
LogP5.34
Rot. Bonds3

About 5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene

5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene (PubChem CID 102764930) has the molecular formula C13H11BrClFOS and a molecular weight of 349.65 g/mol. Its IUPAC name is 5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene.

Molecular Properties

Compound Name5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
PubChem CID102764930
Molecular FormulaC13H11BrClFOS
Molecular Weight349.65 g/mol
Exact Mass347.94
IUPAC Name5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
SMILESCOc1cccc(F)c1C(Br)c1cc(C)c(Cl)s1
InChIInChI=1S/C13H11BrClFOS/c1-7-6-10(18-13(7)15)12(14)11-8(16)4-3-5-9(11)17-2/h3-6,12H,1-2H3
InChIKeyOUTOPHCRMXVDKI-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.65
LogP ≤ 55.34
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

5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764907
N-[(5-chloro-4-methylthiophen-2-yl)-(2-fluoro-6-methoxyphenyl)methyl]propan-1-amine
CID 102764094
5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764921
5-[bromo-(3-methoxythiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102765008
2-[bromo-(2,5-dichlorophenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65432324
2-bromo-3-chloro-5-[chloro-(2-fluoro-6-methoxyphenyl)methyl]thiophene
CID 80533282
2-[bromo-(4-propan-2-ylphenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65432906
5-[bromo-(2,3,4-trifluorophenyl)methyl]-2-chloro-3-methylthiophene
CID 102765037
1-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2,4-difluorobenzene
CID 65434254
1-[bromo-(2,6-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477523
(5-chlorothiophen-2-yl)-(2-fluoro-6-methoxyphenyl)methanamine
CID 65434580
2-chloro-5-[1-chloro-2-(2-methoxyphenyl)ethyl]-3-methylthiophene
CID 102764766

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene?
The IUPAC name of 5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene (CID 102764930) is 5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene.
What is the SMILES notation for 5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene?
The canonical SMILES for 5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene is COc1cccc(F)c1C(Br)c1cc(C)c(Cl)s1.
What is the InChIKey of 5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene?
The InChIKey is OUTOPHCRMXVDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFOS/c1-7-6-10(18-13(7)15)12(14)11-8(16)4-3-5-9(11)17-2/h3-6,12H,1-2H3.
What are the key properties of 5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene?
5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene has a molecular weight of 349.65 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(2-fluoro-6-methoxyphenyl)methyl]-2-chloro-3-methylthiophene is sourced from PubChem (CID 102764930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).