2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene

C14H10Br4F2 — CID 91474323

IUPAC2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene
SMILESCc1ccc(F)c(Br)c1Br.FCc1ccc(Br)cc1Br
InChIInChI=1S/2C7H5Br2F/c1-4-2-3-5(10)7(9)6(4)8;8-6-2-1-5(4-10)7(9)3-6/h2-3H,1H3;1-3H,4H2
InChIKeyDOLKGYVSBDJRML-UHFFFAOYSA-N
MW535.85 g/mol
LogP7.34
Rot. Bonds1

About 2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene

2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene (PubChem CID 91474323) has the molecular formula C14H10Br4F2 and a molecular weight of 535.85 g/mol. Its IUPAC name is 2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene.

Molecular Properties

Compound Name2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene
PubChem CID91474323
Molecular FormulaC14H10Br4F2
Molecular Weight535.85 g/mol
Exact Mass531.75
IUPAC Name2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene
SMILESCc1ccc(F)c(Br)c1Br.FCc1ccc(Br)cc1Br
InChIInChI=1S/2C7H5Br2F/c1-4-2-3-5(10)7(9)6(4)8;8-6-2-1-5(4-10)7(9)3-6/h2-3H,1H3;1-3H,4H2
InChIKeyDOLKGYVSBDJRML-UHFFFAOYSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.85
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-1-(fluoromethyl)benzene;1,3,4-tribromo-2-fluoro-5-methylbenzene
CID 91311747
2,3-dibromo-1-fluoro-4-(fluoromethyl)benzene
CID 118830363
1,3-dibromo-2-(fluoromethyl)benzene;bis(1,3-dibromo-2-fluoro-5-methylbenzene);1,3-dibromo-5-fluoro-2-methylbenzene;hexakis(1,4-dibromo-2-(fluoromethyl)benzene);1,4-dibromo-2-fluoro-5-methylbenzene;tris(2,3-dibromo-1-fluoro-4-methylbenzene);tetrakis(2,4-dibromo-1-(fluoromethyl)benzene);methane;1,2,3-tribromo-5-fluorobenzene;bis(1,2,4-tribromo-3-fluorobenzene);1,2,5-tribromo-3-fluorobenzene
CID 160512672
1,3-dibromo-2-fluoro-4-(fluoromethyl)benzene
CID 118824651
2-(4-bromo-2-fluorophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanol
CID 115788594
3-bromo-2-(bromomethyl)-1-fluoro-4-methylbenzene
CID 130056287
2-bromo-3-(bromomethyl)-1-fluoro-4-methylbenzene
CID 131575794
4-bromo-1-fluoro-2-methylbenzene;4-bromo-2-fluoro-1-methylbenzene
CID 160825147
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
N-[(4-bromo-2-fluorophenyl)methyl]-2,5-dimethylaniline
CID 43242955
2-(4-bromo-2-fluorophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 115844753
2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene
CID 91301407

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene?
The IUPAC name of 2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene (CID 91474323) is 2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene.
What is the SMILES notation for 2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene?
The canonical SMILES for 2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene is Cc1ccc(F)c(Br)c1Br.FCc1ccc(Br)cc1Br.
What is the InChIKey of 2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene?
The InChIKey is DOLKGYVSBDJRML-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5Br2F/c1-4-2-3-5(10)7(9)6(4)8;8-6-2-1-5(4-10)7(9)3-6/h2-3H,1H3;1-3H,4H2.
What are the key properties of 2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene?
2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene has a molecular weight of 535.85 g/mol, XLogP of 7.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-1-fluoro-4-methylbenzene;2,4-dibromo-1-(fluoromethyl)benzene is sourced from PubChem (CID 91474323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).