3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid

C17H9Cl2F7O3 — CID 19898023

IUPAC3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Oc2c(Cl)cc(C(F)(F)F)c(F)c2Cl)ccc1C(F)(F)F
InChIInChI=1S/C17H9Cl2F7O3/c18-11-6-10(17(24,25)26)14(20)13(19)15(11)29-8-2-3-9(16(21,22)23)7(5-8)1-4-12(27)28/h2-3,5-6H,1,4H2,(H,27,28)
InChIKeyXPBZTBAUJWPHSP-UHFFFAOYSA-N
MW465.15 g/mol
LogP6.98
Rot. Bonds5

About 3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid

3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 19898023) has the molecular formula C17H9Cl2F7O3 and a molecular weight of 465.15 g/mol. Its IUPAC name is 3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID19898023
Molecular FormulaC17H9Cl2F7O3
Molecular Weight465.15 g/mol
Exact Mass463.98
IUPAC Name3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Oc2c(Cl)cc(C(F)(F)F)c(F)c2Cl)ccc1C(F)(F)F
InChIInChI=1S/C17H9Cl2F7O3/c18-11-6-10(17(24,25)26)14(20)13(19)15(11)29-8-2-3-9(16(21,22)23)7(5-8)1-4-12(27)28/h2-3,5-6H,1,4H2,(H,27,28)
InChIKeyXPBZTBAUJWPHSP-UHFFFAOYSA-N
XLogP6.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.15
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

KB-141
CID 9863447
3-{3,5-Dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}propanoic acid
CID 10904700
2-(3,5-Dichloro-4-{4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy}phenyl)acetic acid
CID 23648107
2-(3,5-Dichloro-4-{3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy}phenyl)acetic acid
CID 23648112
Benzofenac
CID 91676
2-[3,5-Dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]acetic acid
CID 23648105
2-(3,5-Dichloro-4-{4-hydroxy-3-[2-(trifluoromethyl)phenyl]phenoxy}phenyl)acetic acid
CID 23648106
2-(3,5-Dichloro-4-{4-hydroxy-3-[4-(trifluoromethyl)phenyl]phenoxy}phenyl)acetic acid
CID 23648108
2-(3,5-Dichloro-4-{4-hydroxy-3-[3-(trifluoromethoxy)phenyl]phenoxy}phenyl)acetic acid
CID 23648113
2-{3,5-Dichloro-4-[4-hydroxy-3-(4-hydroxyphenyl)phenoxy]phenyl}acetic acid
CID 23648116
2-[3,5-Dichloro-4-(3-cyclohexyl-4-hydroxyphenoxy)phenyl]acetic acid
CID 23648121
4-(2,4-Dichlorophenoxy)benzenepropanoic acid
CID 20993091

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid (CID 19898023) is 3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1cc(Oc2c(Cl)cc(C(F)(F)F)c(F)c2Cl)ccc1C(F)(F)F.
What is the InChIKey of 3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is XPBZTBAUJWPHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2F7O3/c18-11-6-10(17(24,25)26)14(20)13(19)15(11)29-8-2-3-9(16(21,22)23)7(5-8)1-4-12(27)28/h2-3,5-6H,1,4H2,(H,27,28).
What are the key properties of 3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 465.15 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2,6-dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 19898023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).