2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene

C14H9Br2F3O — CID 107957789

IUPAC2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)c2ccc(F)c(Br)c2)c(F)c1
InChIInChI=1S/C14H9Br2F3O/c1-20-8-5-11(18)13(12(19)6-8)14(16)7-2-3-10(17)9(15)4-7/h2-6,14H,1H3
InChIKeyFGLWRSPVNZAWBL-UHFFFAOYSA-N
MW410.03 g/mol
LogP5.36
Rot. Bonds3

About 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene

2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene (PubChem CID 107957789) has the molecular formula C14H9Br2F3O and a molecular weight of 410.03 g/mol. Its IUPAC name is 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
PubChem CID107957789
Molecular FormulaC14H9Br2F3O
Molecular Weight410.03 g/mol
Exact Mass407.90
IUPAC Name2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)c2ccc(F)c(Br)c2)c(F)c1
InChIInChI=1S/C14H9Br2F3O/c1-20-8-5-11(18)13(12(19)6-8)14(16)7-2-3-10(17)9(15)4-7/h2-6,14H,1H3
InChIKeyFGLWRSPVNZAWBL-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene (CID 107957789) is 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Br)c2ccc(F)c(Br)c2)c(F)c1.
What is the InChIKey of 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene?
The InChIKey is FGLWRSPVNZAWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2F3O/c1-20-8-5-11(18)13(12(19)6-8)14(16)7-2-3-10(17)9(15)4-7/h2-6,14H,1H3.
What are the key properties of 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene?
2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene 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 2-[bromo-(3-bromo-4-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 107957789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).