1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene

C14H8Br6F2 — CID 90857577

IUPAC1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene
SMILESCc1c(Br)c(Br)c(F)c(Br)c1Br.FCc1c(Br)cccc1Br
InChIInChI=1S/C7H3Br4F.C7H5Br2F/c1-2-3(8)5(10)7(12)6(11)4(2)9;8-6-2-1-3-7(9)5(6)4-10/h1H3;1-3H,4H2
InChIKeySONMNSHCZNCDQD-UHFFFAOYSA-N
MW693.64 g/mol
LogP8.87
Rot. Bonds1

About 1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene

1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene (PubChem CID 90857577) has the molecular formula C14H8Br6F2 and a molecular weight of 693.64 g/mol. Its IUPAC name is 1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene.

Molecular Properties

Compound Name1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene
PubChem CID90857577
Molecular FormulaC14H8Br6F2
Molecular Weight693.64 g/mol
Exact Mass687.57
IUPAC Name1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene
SMILESCc1c(Br)c(Br)c(F)c(Br)c1Br.FCc1c(Br)cccc1Br
InChIInChI=1S/C7H3Br4F.C7H5Br2F/c1-2-3(8)5(10)7(12)6(11)4(2)9;8-6-2-1-3-7(9)5(6)4-10/h1H3;1-3H,4H2
InChIKeySONMNSHCZNCDQD-UHFFFAOYSA-N
XLogP8.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.64
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,5-tetrabromo-4-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene
CID 91295525
1,3,4-tribromo-5-fluoro-2-methylbenzene;1,3,5-tribromo-2-(fluoromethyl)benzene
CID 91412854
1,2-dibromo-3-(fluoromethyl)benzene;1,3-dibromo-5-fluoro-2-methylbenzene
CID 90853447
(1R)-1-(3-bromo-2-fluorophenyl)-2-fluoroethanamine
CID 124707209
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-2-methylphenyl)ethanol
CID 106274418
1,3-dibromo-2-fluoro-4-(fluoromethyl)benzene
CID 118824651
2-(2-bromo-6-fluorophenyl)ethanamine
CID 83384131
(3-bromo-2-fluorophenyl)-(2-bromo-3-methylphenyl)methanamine
CID 107985569
(1R)-1-(3-bromo-2-fluorophenyl)propan-1-amine
CID 131190372
2-bromo-4-fluoro-1-methylbenzene;1,2-dibromo-3-(fluoromethyl)benzene
CID 91301407
1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine
CID 106647676
1-(3-bromo-2-fluorophenyl)butylhydrazine
CID 106648656

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene?
The IUPAC name of 1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene (CID 90857577) is 1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene.
What is the SMILES notation for 1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene?
The canonical SMILES for 1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene is Cc1c(Br)c(Br)c(F)c(Br)c1Br.FCc1c(Br)cccc1Br.
What is the InChIKey of 1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene?
The InChIKey is SONMNSHCZNCDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br4F.C7H5Br2F/c1-2-3(8)5(10)7(12)6(11)4(2)9;8-6-2-1-3-7(9)5(6)4-10/h1H3;1-3H,4H2.
What are the key properties of 1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene?
1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene has a molecular weight of 693.64 g/mol, XLogP of 8.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-(fluoromethyl)benzene;1,2,4,5-tetrabromo-3-fluoro-6-methylbenzene is sourced from PubChem (CID 90857577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).