1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene

C24H22BrF3O2 — CID 3067148

IUPAC1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene
SMILESCC(C)(COCc1cccc(Oc2ccc(Br)cc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22BrF3O2/c1-23(2,18-6-4-7-19(14-18)24(26,27)28)16-29-15-17-5-3-8-22(13-17)30-21-11-9-20(25)10-12-21/h3-14H,15-16H2,1-2H3
InChIKeyRRWZLZBIAALENS-UHFFFAOYSA-N
MW479.34 g/mol
LogP7.75
Rot. Bonds7

About 1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene

1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene (PubChem CID 3067148) has the molecular formula C24H22BrF3O2 and a molecular weight of 479.34 g/mol. Its IUPAC name is 1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene
PubChem CID3067148
Molecular FormulaC24H22BrF3O2
Molecular Weight479.34 g/mol
Exact Mass478.08
IUPAC Name1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene
SMILESCC(C)(COCc1cccc(Oc2ccc(Br)cc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22BrF3O2/c1-23(2,18-6-4-7-19(14-18)24(26,27)28)16-29-15-17-5-3-8-22(13-17)30-21-11-9-20(25)10-12-21/h3-14H,15-16H2,1-2H3
InChIKeyRRWZLZBIAALENS-UHFFFAOYSA-N
XLogP7.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene?
The IUPAC name of 1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene (CID 3067148) is 1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene.
What is the SMILES notation for 1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene?
The canonical SMILES for 1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene is CC(C)(COCc1cccc(Oc2ccc(Br)cc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene?
The InChIKey is RRWZLZBIAALENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3O2/c1-23(2,18-6-4-7-19(14-18)24(26,27)28)16-29-15-17-5-3-8-22(13-17)30-21-11-9-20(25)10-12-21/h3-14H,15-16H2,1-2H3.
What are the key properties of 1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene?
1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene has a molecular weight of 479.34 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]methyl]phenoxy]benzene is sourced from PubChem (CID 3067148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).