2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid

C18H15BrClF3O4 — CID 57146078

IUPAC2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
SMILESCCCC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Br)C(=O)O
InChIInChI=1S/C18H15BrClF3O4/c1-2-3-15(17(24)25)27-16-9-11(5-6-12(16)19)26-14-7-4-10(8-13(14)20)18(21,22)23/h4-9,15H,2-3H2,1H3,(H,24,25)
InChIKeyHREWEFYMRBUYFK-UHFFFAOYSA-N
MW467.67 g/mol
LogP6.55
Rot. Bonds7

About 2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid

2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid (PubChem CID 57146078) has the molecular formula C18H15BrClF3O4 and a molecular weight of 467.67 g/mol. Its IUPAC name is 2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
PubChem CID57146078
Molecular FormulaC18H15BrClF3O4
Molecular Weight467.67 g/mol
Exact Mass465.98
IUPAC Name2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
SMILESCCCC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Br)C(=O)O
InChIInChI=1S/C18H15BrClF3O4/c1-2-3-15(17(24)25)27-16-9-11(5-6-12(16)19)26-14-7-4-10(8-13(14)20)18(21,22)23/h4-9,15H,2-3H2,1H3,(H,24,25)
InChIKeyHREWEFYMRBUYFK-UHFFFAOYSA-N
XLogP6.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.67
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
S-propyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylphenoxy]propanethioate
CID 57020912
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 90257110
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid
CID 87743733
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid
CID 70586256
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
2-(carboxymethoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 23355677
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate
CID 15022451
1-chloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfanylbenzene
CID 20524737
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid?
The IUPAC name of 2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid (CID 57146078) is 2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid?
The canonical SMILES for 2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid is CCCC(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Br)C(=O)O.
What is the InChIKey of 2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid?
The InChIKey is HREWEFYMRBUYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClF3O4/c1-2-3-15(17(24)25)27-16-9-11(5-6-12(16)19)26-14-7-4-10(8-13(14)20)18(21,22)23/h4-9,15H,2-3H2,1H3,(H,24,25).
What are the key properties of 2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid?
2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid has a molecular weight of 467.67 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid is sourced from PubChem (CID 57146078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).