1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene

C23H20BrF3O — CID 57172479

IUPAC1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene
SMILESFC(F)(F)C(COCc1cccc(Cc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrF3O/c24-21-11-9-20(10-12-21)22(23(25,26)27)16-28-15-19-8-4-7-18(14-19)13-17-5-2-1-3-6-17/h1-12,14,22H,13,15-16H2
InChIKeyIKYKHPKDTVRINH-UHFFFAOYSA-N
MW449.31 g/mol
LogP6.90
Rot. Bonds7

About 1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene

1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene (PubChem CID 57172479) has the molecular formula C23H20BrF3O and a molecular weight of 449.31 g/mol. Its IUPAC name is 1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene.

Molecular Properties

Compound Name1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene
PubChem CID57172479
Molecular FormulaC23H20BrF3O
Molecular Weight449.31 g/mol
Exact Mass448.06
IUPAC Name1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene
SMILESFC(F)(F)C(COCc1cccc(Cc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C23H20BrF3O/c24-21-11-9-20(10-12-21)22(23(25,26)27)16-28-15-19-8-4-7-18(14-19)13-17-5-2-1-3-6-17/h1-12,14,22H,13,15-16H2
InChIKeyIKYKHPKDTVRINH-UHFFFAOYSA-N
XLogP6.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene?
The IUPAC name of 1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene (CID 57172479) is 1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene.
What is the SMILES notation for 1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene?
The canonical SMILES for 1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene is FC(F)(F)C(COCc1cccc(Cc2ccccc2)c1)c1ccc(Br)cc1.
What is the InChIKey of 1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene?
The InChIKey is IKYKHPKDTVRINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF3O/c24-21-11-9-20(10-12-21)22(23(25,26)27)16-28-15-19-8-4-7-18(14-19)13-17-5-2-1-3-6-17/h1-12,14,22H,13,15-16H2.
What are the key properties of 1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene?
1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene has a molecular weight of 449.31 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[2-(4-bromophenyl)-3,3,3-trifluoropropoxy]methyl]benzene is sourced from PubChem (CID 57172479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).