3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene

C28H18Br2F6O — CID 141093039

IUPAC3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1c(Oc2ccc(Br)c(Cc3ccccc3)c2C(F)(F)F)ccc(Br)c1Cc1ccccc1
InChIInChI=1S/C28H18Br2F6O/c29-21-11-13-23(25(27(31,32)33)19(21)15-17-7-3-1-4-8-17)37-24-14-12-22(30)20(26(24)28(34,35)36)16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyXZCSSDDFCVLLGR-UHFFFAOYSA-N
MW644.25 g/mol
LogP10.22
Rot. Bonds6

About 3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene

3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene (PubChem CID 141093039) has the molecular formula C28H18Br2F6O and a molecular weight of 644.25 g/mol. Its IUPAC name is 3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene
PubChem CID141093039
Molecular FormulaC28H18Br2F6O
Molecular Weight644.25 g/mol
Exact Mass641.96
IUPAC Name3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene
SMILESFC(F)(F)c1c(Oc2ccc(Br)c(Cc3ccccc3)c2C(F)(F)F)ccc(Br)c1Cc1ccccc1
InChIInChI=1S/C28H18Br2F6O/c29-21-11-13-23(25(27(31,32)33)19(21)15-17-7-3-1-4-8-17)37-24-14-12-22(30)20(26(24)28(34,35)36)16-18-9-5-2-6-10-18/h1-14H,15-16H2
InChIKeyXZCSSDDFCVLLGR-UHFFFAOYSA-N
XLogP10.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.25
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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4-Bromophenylphenyl ether
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Bromophenylphenyl ether
CID 67846401
p-Bromophenylphenyl ether
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1-Bromo-4-(2-fluoroethoxy)naphthalene
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Benzyl 5-bromo-4'-fluoro[1,1'-biphenyl]-2-yl ether
CID 18668525
2-(4-Bromophenoxy)-4-[[2-[4-(difluoromethoxy)phenyl]-3,3,3-trifluoropropoxy]methyl]-1-fluorobenzene
CID 20036597
1-Bromo-4-[3-[[3,3,3-trifluoro-2-(4-fluorophenyl)propoxy]methyl]phenoxy]benzene
CID 20036632
2-(4-Bromophenoxy)-1-fluoro-4-[[3,3,3-trifluoro-2-(4-fluorophenyl)propoxy]methyl]benzene
CID 20036658
2-Bromo-1-fluoro-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269631

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene?
The IUPAC name of 3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene (CID 141093039) is 3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene.
What is the SMILES notation for 3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene?
The canonical SMILES for 3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene is FC(F)(F)c1c(Oc2ccc(Br)c(Cc3ccccc3)c2C(F)(F)F)ccc(Br)c1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene?
The InChIKey is XZCSSDDFCVLLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Br2F6O/c29-21-11-13-23(25(27(31,32)33)19(21)15-17-7-3-1-4-8-17)37-24-14-12-22(30)20(26(24)28(34,35)36)16-18-9-5-2-6-10-18/h1-14H,15-16H2.
What are the key properties of 3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene?
3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene has a molecular weight of 644.25 g/mol, XLogP of 10.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[3-benzyl-4-bromo-2-(trifluoromethyl)phenoxy]-4-bromo-2-(trifluoromethyl)benzene is sourced from PubChem (CID 141093039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).