1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene

C22H17BrClF3 — CID 57145638

IUPAC1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene
SMILESFC(F)(F)c1cccc(CC(Cc2ccc(Br)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H17BrClF3/c23-20-8-4-15(5-9-20)12-18(17-6-10-21(24)11-7-17)13-16-2-1-3-19(14-16)22(25,26)27/h1-11,14,18H,12-13H2
InChIKeyPZRKAEYICFGTJG-UHFFFAOYSA-N
MW453.73 g/mol
LogP7.69
Rot. Bonds5

About 1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene

1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene (PubChem CID 57145638) has the molecular formula C22H17BrClF3 and a molecular weight of 453.73 g/mol. Its IUPAC name is 1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene
PubChem CID57145638
Molecular FormulaC22H17BrClF3
Molecular Weight453.73 g/mol
Exact Mass452.02
IUPAC Name1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene
SMILESFC(F)(F)c1cccc(CC(Cc2ccc(Br)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H17BrClF3/c23-20-8-4-15(5-9-20)12-18(17-6-10-21(24)11-7-17)13-16-2-1-3-19(14-16)22(25,26)27/h1-11,14,18H,12-13H2
InChIKeyPZRKAEYICFGTJG-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.73
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene?
The IUPAC name of 1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene (CID 57145638) is 1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene?
The canonical SMILES for 1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene is FC(F)(F)c1cccc(CC(Cc2ccc(Br)cc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene?
The InChIKey is PZRKAEYICFGTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClF3/c23-20-8-4-15(5-9-20)12-18(17-6-10-21(24)11-7-17)13-16-2-1-3-19(14-16)22(25,26)27/h1-11,14,18H,12-13H2.
What are the key properties of 1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene?
1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene has a molecular weight of 453.73 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]propyl]benzene is sourced from PubChem (CID 57145638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).