1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene

C14H9Br4FO — CID 107745679

IUPAC1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene
SMILESFc1cc(Br)ccc1COc1c(Br)cc(CBr)cc1Br
InChIInChI=1S/C14H9Br4FO/c15-6-8-3-11(17)14(12(18)4-8)20-7-9-1-2-10(16)5-13(9)19/h1-5H,6-7H2
InChIKeyGWFHKAIAJRVNPZ-UHFFFAOYSA-N
MW531.84 g/mol
LogP6.59
Rot. Bonds4

About 1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene

1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene (PubChem CID 107745679) has the molecular formula C14H9Br4FO and a molecular weight of 531.84 g/mol. Its IUPAC name is 1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene.

Molecular Properties

Compound Name1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene
PubChem CID107745679
Molecular FormulaC14H9Br4FO
Molecular Weight531.84 g/mol
Exact Mass527.74
IUPAC Name1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene
SMILESFc1cc(Br)ccc1COc1c(Br)cc(CBr)cc1Br
InChIInChI=1S/C14H9Br4FO/c15-6-8-3-11(17)14(12(18)4-8)20-7-9-1-2-10(16)5-13(9)19/h1-5H,6-7H2
InChIKeyGWFHKAIAJRVNPZ-UHFFFAOYSA-N
XLogP6.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.84
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dibromo-4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methanamine
CID 107741538
3-bromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-chloroaniline
CID 43438663
1-[(4-bromo-2-fluorophenyl)methoxy]-4-(bromomethyl)-2-chlorobenzene
CID 63534537
1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745416
2-bromo-1-[(4-bromo-2-fluorophenyl)methoxy]-4-(chloromethyl)benzene
CID 63536412
1,3-dibromo-5-(bromomethyl)-2-[(4-bromophenyl)methoxy]benzene
CID 107745706
1,3-dibromo-5-(bromomethyl)-2-[(2,4-dichlorophenyl)methoxy]benzene
CID 107745761
2-[4-[(4-bromo-2-fluorophenyl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79882262
2-[3,5-dibromo-4-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739499
2-[(4-bromo-2-fluorophenyl)methoxy]-1,3,4-trimethylbenzene
CID 60627093
3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 43622448
1-[(4-bromo-2-fluorophenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 113276980

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene?
The IUPAC name of 1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene (CID 107745679) is 1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene.
What is the SMILES notation for 1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene?
The canonical SMILES for 1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene is Fc1cc(Br)ccc1COc1c(Br)cc(CBr)cc1Br.
What is the InChIKey of 1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene?
The InChIKey is GWFHKAIAJRVNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br4FO/c15-6-8-3-11(17)14(12(18)4-8)20-7-9-1-2-10(16)5-13(9)19/h1-5H,6-7H2.
What are the key properties of 1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene?
1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene has a molecular weight of 531.84 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-[(4-bromo-2-fluorophenyl)methoxy]-5-(bromomethyl)benzene is sourced from PubChem (CID 107745679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).