4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene

C11H6BrClFIS — CID 79743303

IUPAC4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene
SMILESFc1ccc(C(Cl)c2csc(I)c2)cc1Br
InChIInChI=1S/C11H6BrClFIS/c12-8-3-6(1-2-9(8)14)11(13)7-4-10(15)16-5-7/h1-5,11H
InChIKeyNPNCDJSPYYYSBD-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.58
Rot. Bonds2

About 4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene

4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene (PubChem CID 79743303) has the molecular formula C11H6BrClFIS and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene
PubChem CID79743303
Molecular FormulaC11H6BrClFIS
Molecular Weight431.50 g/mol
Exact Mass429.81
IUPAC Name4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene
SMILESFc1ccc(C(Cl)c2csc(I)c2)cc1Br
InChIInChI=1S/C11H6BrClFIS/c12-8-3-6(1-2-9(8)14)11(13)7-4-10(15)16-5-7/h1-5,11H
InChIKeyNPNCDJSPYYYSBD-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.58
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

2-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]thiophene
CID 107964882
4-[chloro-(4-chlorophenyl)methyl]-2-iodothiophene
CID 79684464
2-bromo-4-[chloro-(3,4-difluorophenyl)methyl]-1-fluorobenzene
CID 79747375
3-bromo-2-[(3-bromo-4-fluorophenyl)-chloromethyl]thiophene
CID 79747373
2-bromo-4-[chloro-(3,4-dichlorophenyl)methyl]-1-fluorobenzene
CID 79742771
2-bromo-4-[(3-bromophenyl)-chloromethyl]-1-fluorobenzene
CID 79747210
2-bromo-4-(dichloromethyl)-1-fluorobenzene
CID 70539346
4-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-2-iodothiophene
CID 79684320
4-[chloro-(2-chloro-4,5-difluorophenyl)methyl]-2-iodothiophene
CID 107477290
2-bromo-4-[bromo-(3-bromo-4-fluorophenyl)methyl]thiophene
CID 107964883
7-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684711
4-[chloro-(4-methoxy-3-methylphenyl)methyl]-2-iodothiophene
CID 79683826

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene (CID 79743303) is 4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene is Fc1ccc(C(Cl)c2csc(I)c2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene?
The InChIKey is NPNCDJSPYYYSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrClFIS/c12-8-3-6(1-2-9(8)14)11(13)7-4-10(15)16-5-7/h1-5,11H.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene?
4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene has a molecular weight of 431.50 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-iodothiophene is sourced from PubChem (CID 79743303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).