5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene

C14H9Br2F3O — CID 63435205

IUPAC5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
SMILESCOc1ccc(C(Br)c2cc(F)c(F)c(F)c2)cc1Br
InChIInChI=1S/C14H9Br2F3O/c1-20-12-3-2-7(4-9(12)15)13(16)8-5-10(17)14(19)11(18)6-8/h2-6,13H,1H3
InChIKeyXPGSEMZCHGQORL-UHFFFAOYSA-N
MW410.03 g/mol
LogP5.36
Rot. Bonds3

About 5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene

5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene (PubChem CID 63435205) has the molecular formula C14H9Br2F3O and a molecular weight of 410.03 g/mol. Its IUPAC name is 5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
PubChem CID63435205
Molecular FormulaC14H9Br2F3O
Molecular Weight410.03 g/mol
Exact Mass407.90
IUPAC Name5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
SMILESCOc1ccc(C(Br)c2cc(F)c(F)c(F)c2)cc1Br
InChIInChI=1S/C14H9Br2F3O/c1-20-12-3-2-7(4-9(12)15)13(16)8-5-10(17)14(19)11(18)6-8/h2-6,13H,1H3
InChIKeyXPGSEMZCHGQORL-UHFFFAOYSA-N
XLogP5.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.03
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539
2-bromo-4-[bromo-(4-methylphenyl)methyl]-1-methoxybenzene
CID 63435883
1-bromo-4-[bromo-(4-methoxy-3-methylphenyl)methyl]-2-fluorobenzene
CID 63442700
1-bromo-3-[bromo-(3-bromo-4-methoxyphenyl)methyl]-5-chlorobenzene
CID 107957792
1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene
CID 63439016
5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63186895
4-[bromo-(4-methoxyphenyl)methyl]-2-fluoro-1-methoxybenzene
CID 61097600
5-[bromo-(2-methoxy-5-methylphenyl)methyl]-1,2,3-trifluorobenzene
CID 63443341
1-bromo-3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-5-chlorobenzene
CID 107958819
1,4-dibromo-2-[bromo-(3-bromo-4-methoxyphenyl)methyl]benzene
CID 63438155
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586
2-bromo-1-[bromo-(3-bromo-4-methoxyphenyl)methyl]-4-chlorobenzene
CID 114024894

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene (CID 63435205) is 5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene is COc1ccc(C(Br)c2cc(F)c(F)c(F)c2)cc1Br.
What is the InChIKey of 5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene?
The InChIKey is XPGSEMZCHGQORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2F3O/c1-20-12-3-2-7(4-9(12)15)13(16)8-5-10(17)14(19)11(18)6-8/h2-6,13H,1H3.
What are the key properties of 5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene?
5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene has a molecular weight of 410.03 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 63435205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).