2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene

C22H26Br2F2O — CID 57278654

IUPAC2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene
SMILESCCC(C)(COCC(C)(CC)c1ccc(F)c(Br)c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C22H26Br2F2O/c1-5-21(3,15-7-9-19(25)17(23)11-15)13-27-14-22(4,6-2)16-8-10-20(26)18(24)12-16/h7-12H,5-6,13-14H2,1-4H3
InChIKeyDQQOQWBZHUJQLD-UHFFFAOYSA-N
MW504.25 g/mol
LogP7.54
Rot. Bonds8

About 2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene

2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene (PubChem CID 57278654) has the molecular formula C22H26Br2F2O and a molecular weight of 504.25 g/mol. Its IUPAC name is 2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene.

Molecular Properties

Compound Name2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene
PubChem CID57278654
Molecular FormulaC22H26Br2F2O
Molecular Weight504.25 g/mol
Exact Mass502.03
IUPAC Name2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene
SMILESCCC(C)(COCC(C)(CC)c1ccc(F)c(Br)c1)c1ccc(F)c(Br)c1
InChIInChI=1S/C22H26Br2F2O/c1-5-21(3,15-7-9-19(25)17(23)11-15)13-27-14-22(4,6-2)16-8-10-20(26)18(24)12-16/h7-12H,5-6,13-14H2,1-4H3
InChIKeyDQQOQWBZHUJQLD-UHFFFAOYSA-N
XLogP7.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.25
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-methyl-1-(2-methyl-2-naphthalen-2-ylbutoxy)butan-2-yl]naphthalene
CID 57148358
ethyl (3S)-3-(3-bromo-4-fluorophenyl)-3-hydroxybutanoate
CID 94893895
2-bromo-4-(2,3-dimethylbut-3-en-2-yl)-1-fluorobenzene
CID 89044661
diethyl 2-[2-(3-bromo-4-fluorophenyl)propan-2-yl]propanedioate
CID 170948751
ethyl 4-(3-bromo-4-fluorophenyl)-4-hydroxypentanoate
CID 66321896
1-bromo-2-(3-bromo-4-fluorophenyl)-1,1-difluoropropan-2-ol
CID 107140564
2-(3,4-difluorophenyl)-2-methylbutan-1-amine
CID 83637662
3-[(3-bromo-4-fluorophenyl)methoxymethyl]pentan-3-amine
CID 64572927
methyl 2-(3-bromo-4-fluorophenyl)-2-methylpropanoate
CID 105426665
2-(4-fluoro-3-methoxyphenyl)-2-methylbutan-1-amine
CID 83835033
1-tert-butyl-2-fluoro-4-(3-methylpentan-3-yl)benzene
CID 126704074
2-(3-bromo-4-fluorophenyl)-2,2-difluoro-N-methylethanamine
CID 105424473

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene?
The IUPAC name of 2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene (CID 57278654) is 2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene.
What is the SMILES notation for 2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene?
The canonical SMILES for 2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene is CCC(C)(COCC(C)(CC)c1ccc(F)c(Br)c1)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene?
The InChIKey is DQQOQWBZHUJQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Br2F2O/c1-5-21(3,15-7-9-19(25)17(23)11-15)13-27-14-22(4,6-2)16-8-10-20(26)18(24)12-16/h7-12H,5-6,13-14H2,1-4H3.
What are the key properties of 2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene?
2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene has a molecular weight of 504.25 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-[2-(3-bromo-4-fluorophenyl)-2-methylbutoxy]-2-methylbutan-2-yl]-1-fluorobenzene is sourced from PubChem (CID 57278654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).