1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene

C13H6Br2ClF3 — CID 107477553

IUPAC1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESFc1cc(Cl)c(C(Br)c2cc(Br)ccc2F)cc1F
InChIInChI=1S/C13H6Br2ClF3/c14-6-1-2-10(17)8(3-6)13(15)7-4-11(18)12(19)5-9(7)16/h1-5,13H
InChIKeyAIGDOKRIGLBDNG-UHFFFAOYSA-N
MW414.45 g/mol
LogP6.00
Rot. Bonds2

About 1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene

1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene (PubChem CID 107477553) has the molecular formula C13H6Br2ClF3 and a molecular weight of 414.45 g/mol. Its IUPAC name is 1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
PubChem CID107477553
Molecular FormulaC13H6Br2ClF3
Molecular Weight414.45 g/mol
Exact Mass411.85
IUPAC Name1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESFc1cc(Cl)c(C(Br)c2cc(Br)ccc2F)cc1F
InChIInChI=1S/C13H6Br2ClF3/c14-6-1-2-10(17)8(3-6)13(15)7-4-11(18)12(19)5-9(7)16/h1-5,13H
InChIKeyAIGDOKRIGLBDNG-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[bromo-(5-bromo-2-chlorophenyl)methyl]-2,4,5-trifluorobenzene
CID 103304119
1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene
CID 107477574
1-[bromo-(4-bromo-2-chlorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050980
1-[bromo-(2-chlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477492
1-[bromo-(2,4-dichlorophenyl)methyl]-2,4,5-trifluorobenzene
CID 103304158
1-[bromo-(2-bromo-5-iodophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 114026323
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-1,4-dichlorobenzene
CID 63445029
4-bromo-2-(difluoromethyl)-1-fluorobenzene
CID 2761161
1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477662
1-[bromo-(4-chloro-2-methylphenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 114028124
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477536
2-[bromo-(5-bromo-2-fluorophenyl)methyl]-5-chlorothiophene
CID 63441250

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene (CID 107477553) is 1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene is Fc1cc(Cl)c(C(Br)c2cc(Br)ccc2F)cc1F.
What is the InChIKey of 1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene?
The InChIKey is AIGDOKRIGLBDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2ClF3/c14-6-1-2-10(17)8(3-6)13(15)7-4-11(18)12(19)5-9(7)16/h1-5,13H.
What are the key properties of 1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene?
1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene has a molecular weight of 414.45 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 107477553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).