4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene

C12H8BrClFIS — CID 81050515

IUPAC4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene
SMILESCc1cc(C(Br)c2csc(I)c2)c(Cl)cc1F
InChIInChI=1S/C12H8BrClFIS/c1-6-2-8(9(14)4-10(6)15)12(13)7-3-11(16)17-5-7/h2-5,12H,1H3
InChIKeyCBGRUSUOWBFYSM-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.94
Rot. Bonds2

About 4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene

4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene (PubChem CID 81050515) has the molecular formula C12H8BrClFIS and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene.

Molecular Properties

Compound Name4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene
PubChem CID81050515
Molecular FormulaC12H8BrClFIS
Molecular Weight445.52 g/mol
Exact Mass443.82
IUPAC Name4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene
SMILESCc1cc(C(Br)c2csc(I)c2)c(Cl)cc1F
InChIInChI=1S/C12H8BrClFIS/c1-6-2-8(9(14)4-10(6)15)12(13)7-3-11(16)17-5-7/h2-5,12H,1H3
InChIKeyCBGRUSUOWBFYSM-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050900
4-[bromo-(2,5-difluorophenyl)methyl]-2-iodothiophene
CID 79684552
4-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-2-iodothiophene
CID 107477290
4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene
CID 79684071
1-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81047970
1-[bromo-(4-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 114028124
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050980
4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene
CID 79684320
1-[bromo-(3-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 107099330
4-[bromo-(4-fluorophenyl)methyl]-2-iodothiophene
CID 79683828
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
2-[bromo-(5-iodothiophen-3-yl)methyl]-3,5-dimethylthiophene
CID 81158011

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene?
The IUPAC name of 4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene (CID 81050515) is 4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene.
What is the SMILES notation for 4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene?
The canonical SMILES for 4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene is Cc1cc(C(Br)c2csc(I)c2)c(Cl)cc1F.
What is the InChIKey of 4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene?
The InChIKey is CBGRUSUOWBFYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFIS/c1-6-2-8(9(14)4-10(6)15)12(13)7-3-11(16)17-5-7/h2-5,12H,1H3.
What are the key properties of 4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene?
4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene has a molecular weight of 445.52 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2-chloro-4-fluoro-5-methylphenyl)methyl]-2-iodothiophene is sourced from PubChem (CID 81050515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).