4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene

C13H8Br3F — CID 63438984

IUPAC4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene
SMILESFc1cc(Br)ccc1C(Br)c1ccc(Br)cc1
InChIInChI=1S/C13H8Br3F/c14-9-3-1-8(2-4-9)13(16)11-6-5-10(15)7-12(11)17/h1-7,13H
InChIKeyQFFSNVXMBVTRNX-UHFFFAOYSA-N
MW422.92 g/mol
LogP5.84
Rot. Bonds2

About 4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene

4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene (PubChem CID 63438984) has the molecular formula C13H8Br3F and a molecular weight of 422.92 g/mol. Its IUPAC name is 4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene
PubChem CID63438984
Molecular FormulaC13H8Br3F
Molecular Weight422.92 g/mol
Exact Mass419.82
IUPAC Name4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene
SMILESFc1cc(Br)ccc1C(Br)c1ccc(Br)cc1
InChIInChI=1S/C13H8Br3F/c14-9-3-1-8(2-4-9)13(16)11-6-5-10(15)7-12(11)17/h1-7,13H
InChIKeyQFFSNVXMBVTRNX-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.92
LogP ≤ 55.84
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

4-bromo-1-[bromo-(4-chlorophenyl)methyl]-2-fluorobenzene
CID 63437201
4-bromo-1-[bromo-(4-ethylphenyl)methyl]-2-fluorobenzene
CID 63439911
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-fluorobenzene
CID 55200086
2,4-dibromo-1-[bromo-(4-bromophenyl)methyl]benzene
CID 107957822
4-bromo-1-[chloro-(4-chlorophenyl)methyl]-2-fluorobenzene
CID 55199444
5-[bromo-(4-bromo-2-fluorophenyl)methyl]-1,3-dihydro-2-benzofuran
CID 55144632
5-[bromo-(4-bromo-2-fluorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61097913
4-[bromo-(4-bromophenyl)methyl]-1,2-difluorobenzene
CID 55199317
4-bromo-2-fluoro-1-propan-2-ylbenzene
CID 21051092
1-[bromo-(4-methylphenyl)methyl]-2,4-difluorobenzene
CID 63437391
4-bromo-1-[(4-tert-butylphenyl)-chloromethyl]-2-fluorobenzene
CID 63431865
1,4-dibromo-2-[bromo-(4-fluorophenyl)methyl]benzene
CID 55198751

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene (CID 63438984) is 4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene is Fc1cc(Br)ccc1C(Br)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene?
The InChIKey is QFFSNVXMBVTRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br3F/c14-9-3-1-8(2-4-9)13(16)11-6-5-10(15)7-12(11)17/h1-7,13H.
What are the key properties of 4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene?
4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene has a molecular weight of 422.92 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[bromo-(4-bromophenyl)methyl]-2-fluorobenzene is sourced from PubChem (CID 63438984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).