2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene

C12H7Br2ClF2OS — CID 80538886

IUPAC2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene
SMILESCOc1cc(F)c(C(Cl)c2cc(Br)c(Br)s2)c(F)c1
InChIInChI=1S/C12H7Br2ClF2OS/c1-18-5-2-7(16)10(8(17)3-5)11(15)9-4-6(13)12(14)19-9/h2-4,11H,1H3
InChIKeyGGWKGQGWTYYXFT-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.89
Rot. Bonds3

About 2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene

2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene (PubChem CID 80538886) has the molecular formula C12H7Br2ClF2OS and a molecular weight of 432.51 g/mol. Its IUPAC name is 2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene
PubChem CID80538886
Molecular FormulaC12H7Br2ClF2OS
Molecular Weight432.51 g/mol
Exact Mass429.82
IUPAC Name2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene
SMILESCOc1cc(F)c(C(Cl)c2cc(Br)c(Br)s2)c(F)c1
InChIInChI=1S/C12H7Br2ClF2OS/c1-18-5-2-7(16)10(8(17)3-5)11(15)9-4-6(13)12(14)19-9/h2-4,11H,1H3
InChIKeyGGWKGQGWTYYXFT-UHFFFAOYSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.89
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

2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
CID 80534130
2,3-dibromo-5-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]thiophene
CID 80538718
2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene
CID 80534556
(5-bromo-4-methylthiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methanamine
CID 79981146
2,3-dibromo-5-[chloro-(5-chloro-2-fluorophenyl)methyl]thiophene
CID 80534385
2,3-dibromo-5-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538929
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
2-[chloro(phenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 61082122
2,3-dibromo-5-[chloro-(4-fluorophenyl)methyl]thiophene
CID 80534336
2-[(5-bromo-2-chlorophenyl)-chloromethyl]-1,3-difluoro-5-methoxybenzene
CID 63427637
2,3-dibromo-5-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]thiophene
CID 80538927
2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene
CID 80538678

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene (CID 80538886) is 2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene is COc1cc(F)c(C(Cl)c2cc(Br)c(Br)s2)c(F)c1.
What is the InChIKey of 2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene?
The InChIKey is GGWKGQGWTYYXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2ClF2OS/c1-18-5-2-7(16)10(8(17)3-5)11(15)9-4-6(13)12(14)19-9/h2-4,11H,1H3.
What are the key properties of 2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene?
2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene has a molecular weight of 432.51 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene is sourced from PubChem (CID 80538886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).