1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene

C15H12Br2F2O — CID 115370122

IUPAC1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene
SMILESCOc1cc(Br)ccc1C(Br)Cc1ccc(F)cc1F
InChIInChI=1S/C15H12Br2F2O/c1-20-15-7-10(16)3-5-12(15)13(17)6-9-2-4-11(18)8-14(9)19/h2-5,7-8,13H,6H2,1H3
InChIKeyQIYUNFKCVCFBPM-UHFFFAOYSA-N
MW406.06 g/mol
LogP5.41
Rot. Bonds4

About 1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene

1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene (PubChem CID 115370122) has the molecular formula C15H12Br2F2O and a molecular weight of 406.06 g/mol. Its IUPAC name is 1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene
PubChem CID115370122
Molecular FormulaC15H12Br2F2O
Molecular Weight406.06 g/mol
Exact Mass403.92
IUPAC Name1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene
SMILESCOc1cc(Br)ccc1C(Br)Cc1ccc(F)cc1F
InChIInChI=1S/C15H12Br2F2O/c1-20-15-7-10(16)3-5-12(15)13(17)6-9-2-4-11(18)8-14(9)19/h2-5,7-8,13H,6H2,1H3
InChIKeyQIYUNFKCVCFBPM-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.06
LogP ≤ 55.41
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

2-[(4-bromo-2-methoxyphenyl)-chloromethyl]-1,4-difluorobenzene
CID 113296141
1-bromo-2-[1-bromo-2-(2,4-difluorophenyl)ethyl]-4-methylbenzene
CID 81116933
2-(5-bromo-2-fluorophenyl)-1-(4-bromo-2-methoxyphenyl)ethanamine
CID 115839848
5-[1-bromo-2-(2,4-difluorophenyl)ethyl]-2-methoxy-1,3-dimethylbenzene
CID 83044581
1-(4-bromo-2-methoxyphenyl)-1-(2,4-difluorophenyl)-N-methylmethanamine
CID 115368891
4-bromo-1-[1-chloro-2-(2-fluorophenyl)ethyl]-2-methoxybenzene
CID 115370094
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103
1-bromo-5-[bromo-(2,4-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65434153
1-(2,4-dibromophenyl)-2-(2,4-difluorophenyl)ethanol
CID 107947331
1-(4-bromo-2-methoxyphenyl)-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 115368888
1-(4-bromo-2-fluorophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 62602156
(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
CID 131036792

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene?
The IUPAC name of 1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene (CID 115370122) is 1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene is COc1cc(Br)ccc1C(Br)Cc1ccc(F)cc1F.
What is the InChIKey of 1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene?
The InChIKey is QIYUNFKCVCFBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2F2O/c1-20-15-7-10(16)3-5-12(15)13(17)6-9-2-4-11(18)8-14(9)19/h2-5,7-8,13H,6H2,1H3.
What are the key properties of 1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene?
1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene has a molecular weight of 406.06 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(4-bromo-2-methoxyphenyl)ethyl]-2,4-difluorobenzene is sourced from PubChem (CID 115370122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).