2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid

C18H16BrF3O3 — CID 68913627

IUPAC2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C18H16BrF3O3/c1-2-14(17(23)24)15-8-7-13(9-16(15)19)25-10-11-3-5-12(6-4-11)18(20,21)22/h3-9,14H,2,10H2,1H3,(H,23,24)
InChIKeyZGIBFMCXGZOGOS-UHFFFAOYSA-N
MW417.22 g/mol
LogP5.63
Rot. Bonds6

About 2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid

2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid (PubChem CID 68913627) has the molecular formula C18H16BrF3O3 and a molecular weight of 417.22 g/mol. Its IUPAC name is 2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid
PubChem CID68913627
Molecular FormulaC18H16BrF3O3
Molecular Weight417.22 g/mol
Exact Mass416.02
IUPAC Name2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1Br
InChIInChI=1S/C18H16BrF3O3/c1-2-14(17(23)24)15-8-7-13(9-16(15)19)25-10-11-3-5-12(6-4-11)18(20,21)22/h3-9,14H,2,10H2,1H3,(H,23,24)
InChIKeyZGIBFMCXGZOGOS-UHFFFAOYSA-N
XLogP5.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.22
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-{3,5-Dibromo-4-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
3-(4-Butoxyphenyl)-3-(3-fluorophenyl)propanoic acid
CID 16736954
3-(4-Butoxyphenyl)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 16737175
3-Phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
CID 16737843
[4-(2-Hydroxyethyl)phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 56924662
{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-acetic acid
CID 10207287
2-(3''-Ethoxy-2-fluoro-biphenyl-4-yl)-propionic acid
CID 44336308
3-{4-[(3-Bromobenzyl)oxy]phenyl}propanoic acid
CID 54584098
3-{4-[(4-Bromobenzyl)oxy]phenyl}propanoic acid
CID 54585039
2-[4-(Cyclopropylmethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 58150570
3-(4-Butoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 16737314
3-[4-[(2-Bromophenyl)methoxy]phenyl]propanoic acid
CID 54580132

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid?
The IUPAC name of 2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid (CID 68913627) is 2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1Br.
What is the InChIKey of 2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid?
The InChIKey is ZGIBFMCXGZOGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3O3/c1-2-14(17(23)24)15-8-7-13(9-16(15)19)25-10-11-3-5-12(6-4-11)18(20,21)22/h3-9,14H,2,10H2,1H3,(H,23,24).
What are the key properties of 2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid?
2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid has a molecular weight of 417.22 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 68913627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).