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

C13H7BrClF3 — CID 81262674

IUPAC1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene
SMILESFc1ccc(C(Br)c2cccc(Cl)c2F)c(F)c1
InChIInChI=1S/C13H7BrClF3/c14-12(8-5-4-7(16)6-11(8)17)9-2-1-3-10(15)13(9)18/h1-6,12H
InChIKeyNKNJMTUZJGMAFB-UHFFFAOYSA-N
MW335.55 g/mol
LogP5.24
Rot. Bonds2

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

1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene (PubChem CID 81262674) has the molecular formula C13H7BrClF3 and a molecular weight of 335.55 g/mol. Its IUPAC name is 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene
PubChem CID81262674
Molecular FormulaC13H7BrClF3
Molecular Weight335.55 g/mol
Exact Mass333.94
IUPAC Name1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene
SMILESFc1ccc(C(Br)c2cccc(Cl)c2F)c(F)c1
InChIInChI=1S/C13H7BrClF3/c14-12(8-5-4-7(16)6-11(8)17)9-2-1-3-10(15)13(9)18/h1-6,12H
InChIKeyNKNJMTUZJGMAFB-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.55
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-2-(3-chloro-2-fluorophenyl)ethyl]-2,4-difluorobenzene
CID 81263225
1-[bromo-(3,4-dichlorophenyl)methyl]-2,4-difluorobenzene
CID 63442364
(4-bromo-2,5-difluorophenyl)-(3-chloro-2-fluorophenyl)methanol
CID 81264627
3-amino-1-(2-bromo-4-fluorophenyl)-2-(3-chloro-2-fluorophenyl)propan-1-ol
CID 82792768
1-[bromo-(3-chloro-2-fluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 81267470
1-bromo-2-[bromo-(2,4-difluorophenyl)methyl]-4-fluorobenzene
CID 63442403
1-(3-chloro-2-fluorophenyl)-2-(2,5-difluorophenyl)ethanol
CID 64712609
1-[bromo-(2-chlorophenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477492
(3-chloro-2-fluorophenyl)-(2,4-dichlorophenyl)methanol
CID 81266328
2-bromo-5-[bromo-(2,4-difluorophenyl)methyl]-3-chlorothiophene
CID 80533517
1-bromo-4-[bromo-(2,4-difluorophenyl)methyl]naphthalene
CID 79590922
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477536

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene?
The IUPAC name of 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene (CID 81262674) is 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene is Fc1ccc(C(Br)c2cccc(Cl)c2F)c(F)c1.
What is the InChIKey of 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene?
The InChIKey is NKNJMTUZJGMAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClF3/c14-12(8-5-4-7(16)6-11(8)17)9-2-1-3-10(15)13(9)18/h1-6,12H.
What are the key properties of 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene?
1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene has a molecular weight of 335.55 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-chloro-2-fluorophenyl)methyl]-2,4-difluorobenzene is sourced from PubChem (CID 81262674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).