2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid

C18H17F3O4 — CID 12906025

IUPAC2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C18H17F3O4/c1-2-3-16(17(22)23)25-15-10-8-14(9-11-15)24-13-6-4-12(5-7-13)18(19,20)21/h4-11,16H,2-3H2,1H3,(H,22,23)
InChIKeyOIJLDDLNXWUUDY-UHFFFAOYSA-N
MW354.32 g/mol
LogP5.13
Rot. Bonds7

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

2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid (PubChem CID 12906025) has the molecular formula C18H17F3O4 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
PubChem CID12906025
Molecular FormulaC18H17F3O4
Molecular Weight354.32 g/mol
Exact Mass354.11
IUPAC Name2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C18H17F3O4/c1-2-3-16(17(22)23)25-15-10-8-14(9-11-15)24-13-6-4-12(5-7-13)18(19,20)21/h4-11,16H,2-3H2,1H3,(H,22,23)
InChIKeyOIJLDDLNXWUUDY-UHFFFAOYSA-N
XLogP5.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.32
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid?
The IUPAC name of 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid (CID 12906025) is 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid is CCCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid?
The InChIKey is OIJLDDLNXWUUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4/c1-2-3-16(17(22)23)25-15-10-8-14(9-11-15)24-13-6-4-12(5-7-13)18(19,20)21/h4-11,16H,2-3H2,1H3,(H,22,23).
What are the key properties of 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid?
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid has a molecular weight of 354.32 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid is sourced from PubChem (CID 12906025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).