2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene

C11H5Br3F2S — CID 80534322

IUPAC2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene
SMILESFc1ccc(C(Br)c2cc(Br)c(Br)s2)cc1F
InChIInChI=1S/C11H5Br3F2S/c12-6-4-9(17-11(6)14)10(13)5-1-2-7(15)8(16)3-5/h1-4,10H
InChIKeyWSJSQYHFSAXTHB-UHFFFAOYSA-N
MW446.94 g/mol
LogP6.04
Rot. Bonds2

About 2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene

2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene (PubChem CID 80534322) has the molecular formula C11H5Br3F2S and a molecular weight of 446.94 g/mol. Its IUPAC name is 2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene
PubChem CID80534322
Molecular FormulaC11H5Br3F2S
Molecular Weight446.94 g/mol
Exact Mass443.76
IUPAC Name2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene
SMILESFc1ccc(C(Br)c2cc(Br)c(Br)s2)cc1F
InChIInChI=1S/C11H5Br3F2S/c12-6-4-9(17-11(6)14)10(13)5-1-2-7(15)8(16)3-5/h1-4,10H
InChIKeyWSJSQYHFSAXTHB-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 56.04
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

2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene
CID 79996585
2-bromo-5-[bromo-(4-chloro-3-fluorophenyl)methyl]-3-chlorothiophene
CID 107992049
2-bromo-5-[bromo-(3-chloro-4-fluorophenyl)methyl]-3-chlorothiophene
CID 82879819
2,3-dibromo-5-[bromo-(2-fluorophenyl)methyl]thiophene
CID 80534470
3-bromo-5-[bromo-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835829
2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene
CID 80534520
2,3-dibromo-5-[bromo-(2-bromo-6-fluorophenyl)methyl]thiophene
CID 114560719
4-[bromo-(4-bromophenyl)methyl]-1,2-difluorobenzene
CID 55199317
7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80538784
2,3-dibromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]thiophene
CID 80534660
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
2,3-dibromo-5-[chloro-(4-fluorophenyl)methyl]thiophene
CID 80534336

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene (CID 80534322) is 2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene is Fc1ccc(C(Br)c2cc(Br)c(Br)s2)cc1F.
What is the InChIKey of 2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene?
The InChIKey is WSJSQYHFSAXTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Br3F2S/c12-6-4-9(17-11(6)14)10(13)5-1-2-7(15)8(16)3-5/h1-4,10H.
What are the key properties of 2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene?
2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene has a molecular weight of 446.94 g/mol, XLogP of 6.04, 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-[bromo-(3,4-difluorophenyl)methyl]thiophene is sourced from PubChem (CID 80534322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).