1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene

C33H30Br3F3 — CID 139256775

IUPAC1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene
SMILESCCc1c(Cc2cc(Br)ccc2F)c(CC)c(Cc2cc(Br)ccc2F)c(CC)c1Cc1cc(Br)ccc1F
InChIInChI=1S/C33H30Br3F3/c1-4-25-28(16-19-13-22(34)7-10-31(19)37)26(5-2)30(18-21-15-24(36)9-12-33(21)39)27(6-3)29(25)17-20-14-23(35)8-11-32(20)38/h7-15H,4-6,16-18H2,1-3H3
InChIKeyBFQNWBWIGALWCQ-UHFFFAOYSA-N
MW723.31 g/mol
LogP10.85
Rot. Bonds9

About 1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene

1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene (PubChem CID 139256775) has the molecular formula C33H30Br3F3 and a molecular weight of 723.31 g/mol. Its IUPAC name is 1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene.

Molecular Properties

Compound Name1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene
PubChem CID139256775
Molecular FormulaC33H30Br3F3
Molecular Weight723.31 g/mol
Exact Mass719.98
IUPAC Name1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene
SMILESCCc1c(Cc2cc(Br)ccc2F)c(CC)c(Cc2cc(Br)ccc2F)c(CC)c1Cc1cc(Br)ccc1F
InChIInChI=1S/C33H30Br3F3/c1-4-25-28(16-19-13-22(34)7-10-31(19)37)26(5-2)30(18-21-15-24(36)9-12-33(21)39)27(6-3)29(25)17-20-14-23(35)8-11-32(20)38/h7-15H,4-6,16-18H2,1-3H3
InChIKeyBFQNWBWIGALWCQ-UHFFFAOYSA-N
XLogP10.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.31
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
N-[(5-bromo-2-fluorophenyl)methyl]-6-chloro-5-ethylpyrimidin-4-amine
CID 106194274
2-(5-bromo-2-fluorophenyl)-N-ethyl-N-methylethanamine
CID 115259643
1-(5-bromo-2-fluorophenyl)-2-methylpropan-2-amine
CID 62622009
4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene
CID 79453032
2-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 62726256
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 115196046
4-bromo-2-(cyclopenten-1-ylmethyl)-1-fluorobenzene
CID 130943744
1-[(5-bromo-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
CID 66329734
1-(5-bromo-2-fluorophenyl)-N-(methylsulfamoyl)methanamine
CID 114808753
N'-[(5-bromo-2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374438
4-bromo-2-[[1-(1-bromoethyl)cyclopropyl]methyl]-1-fluorobenzene
CID 106798566

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene?
The IUPAC name of 1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene (CID 139256775) is 1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene.
What is the SMILES notation for 1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene?
The canonical SMILES for 1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene is CCc1c(Cc2cc(Br)ccc2F)c(CC)c(Cc2cc(Br)ccc2F)c(CC)c1Cc1cc(Br)ccc1F.
What is the InChIKey of 1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene?
The InChIKey is BFQNWBWIGALWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Br3F3/c1-4-25-28(16-19-13-22(34)7-10-31(19)37)26(5-2)30(18-21-15-24(36)9-12-33(21)39)27(6-3)29(25)17-20-14-23(35)8-11-32(20)38/h7-15H,4-6,16-18H2,1-3H3.
What are the key properties of 1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene?
1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene has a molecular weight of 723.31 g/mol, XLogP of 10.85, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[(5-bromo-2-fluorophenyl)methyl]-2,4,6-triethylbenzene is sourced from PubChem (CID 139256775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).