1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene

C15H12Br2ClFO — CID 107745450

IUPAC1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
SMILESCc1ccc(F)cc1COc1c(Br)cc(CCl)cc1Br
InChIInChI=1S/C15H12Br2ClFO/c1-9-2-3-12(19)6-11(9)8-20-15-13(16)4-10(7-18)5-14(15)17/h2-6H,7-8H2,1H3
InChIKeyQRIMXCZARBSDBX-UHFFFAOYSA-N
MW422.52 g/mol
LogP5.98
Rot. Bonds4

About 1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene

1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene (PubChem CID 107745450) has the molecular formula C15H12Br2ClFO and a molecular weight of 422.52 g/mol. Its IUPAC name is 1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene.

Molecular Properties

Compound Name1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
PubChem CID107745450
Molecular FormulaC15H12Br2ClFO
Molecular Weight422.52 g/mol
Exact Mass419.89
IUPAC Name1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
SMILESCc1ccc(F)cc1COc1c(Br)cc(CCl)cc1Br
InChIInChI=1S/C15H12Br2ClFO/c1-9-2-3-12(19)6-11(9)8-20-15-13(16)4-10(7-18)5-14(15)17/h2-6H,7-8H2,1H3
InChIKeyQRIMXCZARBSDBX-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.98
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

1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741857
1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene
CID 107745218
[4-[(5-fluoro-2-methylphenyl)methoxy]-3,5-dimethylphenyl]methanol
CID 105372055
1,3-dibromo-2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745268
1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745416
1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
CID 105372213
2-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]-4-fluoro-1-methylbenzene
CID 105372168
2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-4-fluorobenzonitrile
CID 107906212
5-(chloromethyl)-2-[(2,5-dimethylphenyl)methoxy]-1,3-dimethylbenzene
CID 63535326
2-(chloromethyl)-1-[(2,5-dimethylphenyl)methoxy]-4-fluorobenzene
CID 107698706
1-[3,5-dibromo-4-[(2,5-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741643
1,3-dibromo-2-[(2-chloro-3-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745489

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene?
The IUPAC name of 1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene (CID 107745450) is 1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene.
What is the SMILES notation for 1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene?
The canonical SMILES for 1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene is Cc1ccc(F)cc1COc1c(Br)cc(CCl)cc1Br.
What is the InChIKey of 1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene?
The InChIKey is QRIMXCZARBSDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClFO/c1-9-2-3-12(19)6-11(9)8-20-15-13(16)4-10(7-18)5-14(15)17/h2-6H,7-8H2,1H3.
What are the key properties of 1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene?
1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene has a molecular weight of 422.52 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(chloromethyl)-2-[(5-fluoro-2-methylphenyl)methoxy]benzene is sourced from PubChem (CID 107745450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).