4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid

C19H18F4O4 — CID 134157207

IUPAC4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
SMILESCc1cc(-c2cc(OC(F)(F)F)ccc2F)cc(C)c1OCCCC(=O)O
InChIInChI=1S/C19H18F4O4/c1-11-8-13(9-12(2)18(11)26-7-3-4-17(24)25)15-10-14(5-6-16(15)20)27-19(21,22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)
InChIKeyKYUYDTXVIDZOHQ-UHFFFAOYSA-N
MW386.34 g/mol
LogP5.25
Rot. Bonds7

About 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid

4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid (PubChem CID 134157207) has the molecular formula C19H18F4O4 and a molecular weight of 386.34 g/mol. Its IUPAC name is 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
PubChem CID134157207
Molecular FormulaC19H18F4O4
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
SMILESCc1cc(-c2cc(OC(F)(F)F)ccc2F)cc(C)c1OCCCC(=O)O
InChIInChI=1S/C19H18F4O4/c1-11-8-13(9-12(2)18(11)26-7-3-4-17(24)25)15-10-14(5-6-16(15)20)27-19(21,22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)
InChIKeyKYUYDTXVIDZOHQ-UHFFFAOYSA-N
XLogP5.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.34
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid (CID 134157207) is 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid is Cc1cc(-c2cc(OC(F)(F)F)ccc2F)cc(C)c1OCCCC(=O)O.
What is the InChIKey of 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid?
The InChIKey is KYUYDTXVIDZOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O4/c1-11-8-13(9-12(2)18(11)26-7-3-4-17(24)25)15-10-14(5-6-16(15)20)27-19(21,22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid?
4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid has a molecular weight of 386.34 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid is sourced from PubChem (CID 134157207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).