2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene

C12H8Br2ClFS — CID 80534421

IUPAC2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
SMILESCc1ccc(C(Cl)c2cc(Br)c(Br)s2)cc1F
InChIInChI=1S/C12H8Br2ClFS/c1-6-2-3-7(4-9(6)16)11(15)10-5-8(13)12(14)17-10/h2-5,11H,1H3
InChIKeyUNOJNNQSKAPJOZ-UHFFFAOYSA-N
MW398.52 g/mol
LogP6.05
Rot. Bonds2

About 2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene

2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene (PubChem CID 80534421) has the molecular formula C12H8Br2ClFS and a molecular weight of 398.52 g/mol. Its IUPAC name is 2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
PubChem CID80534421
Molecular FormulaC12H8Br2ClFS
Molecular Weight398.52 g/mol
Exact Mass395.84
IUPAC Name2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
SMILESCc1ccc(C(Cl)c2cc(Br)c(Br)s2)cc1F
InChIInChI=1S/C12H8Br2ClFS/c1-6-2-3-7(4-9(6)16)11(15)10-5-8(13)12(14)17-10/h2-5,11H,1H3
InChIKeyUNOJNNQSKAPJOZ-UHFFFAOYSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325
2,3-dibromo-5-[chloro-(4-fluorophenyl)methyl]thiophene
CID 80534336
2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
CID 80534087
3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene
CID 107959212
2,3-dibromo-5-[chloro-(5-chloro-2-fluorophenyl)methyl]thiophene
CID 80534385
3-bromo-5-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-chlorothiophene
CID 102836567
2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
CID 80534130
2,3-dibromo-5-[(6-bromonaphthalen-2-yl)-chloromethyl]thiophene
CID 115354369
2-bromo-3-chloro-5-[chloro-(3,4-dimethylphenyl)methyl]thiophene
CID 80533320
3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
CID 102835536
3-bromo-5-[bromo-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835829
3-[chloro-(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylthiophene
CID 63432001

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene (CID 80534421) is 2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene is Cc1ccc(C(Cl)c2cc(Br)c(Br)s2)cc1F.
What is the InChIKey of 2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene?
The InChIKey is UNOJNNQSKAPJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClFS/c1-6-2-3-7(4-9(6)16)11(15)10-5-8(13)12(14)17-10/h2-5,11H,1H3.
What are the key properties of 2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene?
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene has a molecular weight of 398.52 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene is sourced from PubChem (CID 80534421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).