2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid

C16H11Cl2F3O4 — CID 13391436

IUPAC2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
SMILESCC(Oc1cccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)c1)C(=O)O
InChIInChI=1S/C16H11Cl2F3O4/c1-8(15(22)23)24-10-3-2-4-11(7-10)25-14-12(17)5-9(6-13(14)18)16(19,20)21/h2-8H,1H3,(H,22,23)
InChIKeyNTRLKZOZYDMFJV-UHFFFAOYSA-N
MW395.16 g/mol
LogP5.66
Rot. Bonds5

About 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid

2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid (PubChem CID 13391436) has the molecular formula C16H11Cl2F3O4 and a molecular weight of 395.16 g/mol. Its IUPAC name is 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
PubChem CID13391436
Molecular FormulaC16H11Cl2F3O4
Molecular Weight395.16 g/mol
Exact Mass394.00
IUPAC Name2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
SMILESCC(Oc1cccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)c1)C(=O)O
InChIInChI=1S/C16H11Cl2F3O4/c1-8(15(22)23)24-10-3-2-4-11(7-10)25-14-12(17)5-9(6-13(14)18)16(19,20)21/h2-8H,1H3,(H,22,23)
InChIKeyNTRLKZOZYDMFJV-UHFFFAOYSA-N
XLogP5.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.16
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 662118
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CID 22118240
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CID 54593777
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CID 4050119
CID 4050119
CID 9828355
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CID 9984425
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CID 9984834
CID 9984834

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid (CID 13391436) is 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid is CC(Oc1cccc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)c1)C(=O)O.
What is the InChIKey of 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid?
The InChIKey is NTRLKZOZYDMFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3O4/c1-8(15(22)23)24-10-3-2-4-11(7-10)25-14-12(17)5-9(6-13(14)18)16(19,20)21/h2-8H,1H3,(H,22,23).
What are the key properties of 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid?
2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid has a molecular weight of 395.16 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid is sourced from PubChem (CID 13391436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).