1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene

C24H22BrF3O3 — CID 14053989

IUPAC1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene
SMILESCCOc1ccc(C(COCc2cccc(Oc3ccc(Br)cc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H22BrF3O3/c1-2-30-20-10-6-18(7-11-20)23(24(26,27)28)16-29-15-17-4-3-5-22(14-17)31-21-12-8-19(25)9-13-21/h3-14,23H,2,15-16H2,1H3
InChIKeyITRXUTRFHGMVPX-UHFFFAOYSA-N
MW495.34 g/mol
LogP7.50
Rot. Bonds9

About 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene

1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene (PubChem CID 14053989) has the molecular formula C24H22BrF3O3 and a molecular weight of 495.34 g/mol. Its IUPAC name is 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene
PubChem CID14053989
Molecular FormulaC24H22BrF3O3
Molecular Weight495.34 g/mol
Exact Mass494.07
IUPAC Name1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene
SMILESCCOc1ccc(C(COCc2cccc(Oc3ccc(Br)cc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H22BrF3O3/c1-2-30-20-10-6-18(7-11-20)23(24(26,27)28)16-29-15-17-4-3-5-22(14-17)31-21-12-8-19(25)9-13-21/h3-14,23H,2,15-16H2,1H3
InChIKeyITRXUTRFHGMVPX-UHFFFAOYSA-N
XLogP7.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.34
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Etofenprox
CID 71245
Halfenprox
CID 10140464
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
Benzene, 1-((2-(4-methoxyphenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067110
Benzene, 1-(4-fluorophenoxy)-3-((2-(4-fluorophenyl)-2-methylbutoxy)methyl)-
CID 3067111
Benzene, 1-(4-bromophenoxy)-3-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-
CID 3067113
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067118
Benzene, 1-(4-bromophenoxy)-3-((2-(4-fluorophenyl)-2-methylbutoxy)methyl)-
CID 3067123
Benzene, 1-(4-bromophenoxy)-3-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-
CID 3067137
Benzene, 1-(4-fluorophenoxy)-3-((2-(4-methoxyphenyl)-2-methylpropoxy)methyl)-
CID 3067139
Benzene, 1-(4-bromophenoxy)-3-((2-(4-methylphenyl)-2-methylpropoxy)methyl)-
CID 3067140
Benzene, 1-phenoxy-3-((2-(3-(trifluoromethyl)phenyl)-2-methylpropoxy)methyl)-
CID 3067145

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene?
The IUPAC name of 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene (CID 14053989) is 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene.
What is the SMILES notation for 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene?
The canonical SMILES for 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene is CCOc1ccc(C(COCc2cccc(Oc3ccc(Br)cc3)c2)C(F)(F)F)cc1.
What is the InChIKey of 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene?
The InChIKey is ITRXUTRFHGMVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3O3/c1-2-30-20-10-6-18(7-11-20)23(24(26,27)28)16-29-15-17-4-3-5-22(14-17)31-21-12-8-19(25)9-13-21/h3-14,23H,2,15-16H2,1H3.
What are the key properties of 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene?
1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene has a molecular weight of 495.34 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-[[2-(4-ethoxyphenyl)-3,3,3-trifluoropropoxy]methyl]phenoxy]benzene is sourced from PubChem (CID 14053989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).