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

C17H10Cl2F6O3 — CID 14772308

IUPAC3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1C(F)(F)F
InChIInChI=1S/C17H10Cl2F6O3/c18-12-6-9(16(20,21)22)7-13(19)15(12)28-10-2-3-11(17(23,24)25)8(5-10)1-4-14(26)27/h2-3,5-7H,1,4H2,(H,26,27)
InChIKeyKKLNJWFEFRBBLS-UHFFFAOYSA-N
MW447.16 g/mol
LogP6.84
Rot. Bonds5

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

3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 14772308) has the molecular formula C17H10Cl2F6O3 and a molecular weight of 447.16 g/mol. Its IUPAC name is 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID14772308
Molecular FormulaC17H10Cl2F6O3
Molecular Weight447.16 g/mol
Exact Mass445.99
IUPAC Name3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1C(F)(F)F
InChIInChI=1S/C17H10Cl2F6O3/c18-12-6-9(16(20,21)22)7-13(19)15(12)28-10-2-3-11(17(23,24)25)8(5-10)1-4-14(26)27/h2-3,5-7H,1,4H2,(H,26,27)
InChIKeyKKLNJWFEFRBBLS-UHFFFAOYSA-N
XLogP6.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.16
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

KB-141
CID 9863447
(r)-2-(5-Chloro-6-(2,2,2-trifluoroethoxy)-4'-(trifluoromethyl)biphenyl-3-yl)-3-cyclobutylpropanoic acid
CID 71623049
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-(3-hydroxyphenyl)phenoxy]phenyl}acetic acid
CID 23648115
2-{3,5-Dichloro-4-[4-hydroxy-3-(4-hydroxyphenyl)phenoxy]phenyl}acetic acid
CID 23648116

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid (CID 14772308) is 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1cc(Oc2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1C(F)(F)F.
What is the InChIKey of 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is KKLNJWFEFRBBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F6O3/c18-12-6-9(16(20,21)22)7-13(19)15(12)28-10-2-3-11(17(23,24)25)8(5-10)1-4-14(26)27/h2-3,5-7H,1,4H2,(H,26,27).
What are the key properties of 3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
3-[5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 447.16 g/mol, XLogP of 6.84, 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-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 14772308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).