4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene

C13H8Br2F4 — CID 160943095

IUPAC4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene
SMILESCc1cc(Br)cc(F)c1F.Fc1ccc(Br)cc1F
InChIInChI=1S/C7H5BrF2.C6H3BrF2/c1-4-2-5(8)3-6(9)7(4)10;7-4-1-2-5(8)6(9)3-4/h2-3H,1H3;1-3H
InChIKeySUTNKYBIDWTLJT-UHFFFAOYSA-N
MW400.01 g/mol
LogP5.76
Rot. Bonds

About 4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene

4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene (PubChem CID 160943095) has the molecular formula C13H8Br2F4 and a molecular weight of 400.01 g/mol. Its IUPAC name is 4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene.

Molecular Properties

Compound Name4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene
PubChem CID160943095
Molecular FormulaC13H8Br2F4
Molecular Weight400.01 g/mol
Exact Mass397.89
IUPAC Name4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene
SMILESCc1cc(Br)cc(F)c1F.Fc1ccc(Br)cc1F
InChIInChI=1S/C7H5BrF2.C6H3BrF2/c1-4-2-5(8)3-6(9)7(4)10;7-4-1-2-5(8)6(9)3-4/h2-3H,1H3;1-3H
InChIKeySUTNKYBIDWTLJT-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.01
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-1,2-difluorobenzene;dihydrofluoride
CID 174492303
4-bromo-1-fluoro-2-methylbenzene;4-bromo-2-fluoro-1-methylbenzene
CID 160825147
2,5-dibromo-1-fluoro-3-methylbenzene
CID 56604211
1-bromo-3-chloro-5-methylbenzene;4-bromo-1-fluoro-2-methylbenzene
CID 142310411
5-bromo-1-fluoro-2,3-dimethylbenzene;ethane
CID 171643506
(4-bromo-2-methylphenyl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 65299227
1-(5-bromo-2-fluorophenyl)-1-(4-bromo-2-methylphenyl)-N-methylmethanamine
CID 105011744
3-bromo-1,2,4-trifluoro-5-methylbenzene
CID 54030137
N-(4-bromo-2,6-dimethylphenyl)-3,4-difluorobenzenesulfonamide
CID 61062760
4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 55199010
4-bromo-N-[1-(3,4-difluorophenyl)ethyl]-2,6-dimethylaniline
CID 63448815
4-bromo-1-[bromo-(4-fluoro-3-methylphenyl)methyl]-2-methylbenzene
CID 79747238

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene?
The IUPAC name of 4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene (CID 160943095) is 4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene.
What is the SMILES notation for 4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene?
The canonical SMILES for 4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene is Cc1cc(Br)cc(F)c1F.Fc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene?
The InChIKey is SUTNKYBIDWTLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF2.C6H3BrF2/c1-4-2-5(8)3-6(9)7(4)10;7-4-1-2-5(8)6(9)3-4/h2-3H,1H3;1-3H.
What are the key properties of 4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene?
4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene has a molecular weight of 400.01 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-difluorobenzene;5-bromo-1,2-difluoro-3-methylbenzene is sourced from PubChem (CID 160943095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).