1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene

C15H12Br2ClFO — CID 107958956

IUPAC1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
SMILESCOc1cc(C)c(Br)cc1C(Cl)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H12Br2ClFO/c1-8-5-14(20-2)10(7-11(8)16)15(18)9-3-4-13(19)12(17)6-9/h3-7,15H,1-2H3
InChIKeyGVELAORNJVQQKZ-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.00
Rot. Bonds3

About 1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene

1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene (PubChem CID 107958956) has the molecular formula C15H12Br2ClFO and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
PubChem CID107958956
Molecular FormulaC15H12Br2ClFO
Molecular Weight422.52 g/mol
Exact Mass419.89
IUPAC Name1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
SMILESCOc1cc(C)c(Br)cc1C(Cl)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H12Br2ClFO/c1-8-5-14(20-2)10(7-11(8)16)15(18)9-3-4-13(19)12(17)6-9/h3-7,15H,1-2H3
InChIKeyGVELAORNJVQQKZ-UHFFFAOYSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.00
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-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 107959191
1-bromo-5-[(4-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65433369
(3-bromo-4-fluorophenyl)-(5-bromo-2-methoxy-4-methylphenyl)methanamine
CID 107950673
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 107958879
1-bromo-5-[chloro-(4-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432015
1-bromo-5-[chloro-(5-chloro-2-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 82891475
1-bromo-5-[chloro-(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65433952
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene
CID 107959175
1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 82773177
1-bromo-5-[(2-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65432019
1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61085061
(3-bromo-4-fluorophenyl)-(4,5-dimethoxy-2-methylphenyl)methanol
CID 107955586

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene?
The IUPAC name of 1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene (CID 107958956) is 1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene is COc1cc(C)c(Br)cc1C(Cl)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene?
The InChIKey is GVELAORNJVQQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClFO/c1-8-5-14(20-2)10(7-11(8)16)15(18)9-3-4-13(19)12(17)6-9/h3-7,15H,1-2H3.
What are the key properties of 1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene?
1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene has a molecular weight of 422.52 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene is sourced from PubChem (CID 107958956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).