1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene

C13H6BrCl3F2 — CID 107477662

IUPAC1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESFc1cc(Cl)c(C(Br)c2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C13H6BrCl3F2/c14-13(6-1-2-8(15)10(17)3-6)7-4-11(18)12(19)5-9(7)16/h1-5,13H
InChIKeyQKZVFGRBOKVZEV-UHFFFAOYSA-N
MW386.45 g/mol
LogP6.41
Rot. Bonds2

About 1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene

1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene (PubChem CID 107477662) has the molecular formula C13H6BrCl3F2 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
PubChem CID107477662
Molecular FormulaC13H6BrCl3F2
Molecular Weight386.45 g/mol
Exact Mass383.87
IUPAC Name1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
SMILESFc1cc(Cl)c(C(Br)c2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C13H6BrCl3F2/c14-13(6-1-2-8(15)10(17)3-6)7-4-11(18)12(19)5-9(7)16/h1-5,13H
InChIKeyQKZVFGRBOKVZEV-UHFFFAOYSA-N
XLogP6.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 56.41
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-(3-chloro-4-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477569
4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1,2-dichlorobenzene
CID 107991747
1-[bromo-(3,4-dichlorophenyl)methyl]-2,4-difluorobenzene
CID 63442364
1-[bromo-(3,5-difluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477452
1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477519
1-[bromo-(3,4-difluorophenyl)methyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81050900
1-[bromo-(4-methoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477582
4-[bromo-(4-fluorophenyl)methyl]-1,2-dichlorobenzene
CID 63437327
4-[bromo-(3,4-dichlorophenyl)methyl]-2-fluoro-1-methylbenzene
CID 55197637
1-[bromo-(2-chlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477492
1-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-2,3,4-trifluorobenzene
CID 107477574
1-[bromo-(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477553

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene?
The IUPAC name of 1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene (CID 107477662) is 1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene.
What is the SMILES notation for 1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene?
The canonical SMILES for 1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene is Fc1cc(Cl)c(C(Br)c2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of 1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene?
The InChIKey is QKZVFGRBOKVZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrCl3F2/c14-13(6-1-2-8(15)10(17)3-6)7-4-11(18)12(19)5-9(7)16/h1-5,13H.
What are the key properties of 1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene?
1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene has a molecular weight of 386.45 g/mol, XLogP of 6.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3,4-dichlorophenyl)methyl]-2-chloro-4,5-difluorobenzene is sourced from PubChem (CID 107477662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).