4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid

C18H16F4O4 — CID 134133297

IUPAC4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid
SMILESCc1cc(-c2cc(OC(F)(F)F)ccc2F)ccc1OCCCC(=O)O
InChIInChI=1S/C18H16F4O4/c1-11-9-12(4-7-16(11)25-8-2-3-17(23)24)14-10-13(5-6-15(14)19)26-18(20,21)22/h4-7,9-10H,2-3,8H2,1H3,(H,23,24)
InChIKeyNIWINBARFFCWGP-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.94
Rot. Bonds7

About 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid

4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid (PubChem CID 134133297) has the molecular formula C18H16F4O4 and a molecular weight of 372.31 g/mol. Its IUPAC name is 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid
PubChem CID134133297
Molecular FormulaC18H16F4O4
Molecular Weight372.31 g/mol
Exact Mass372.10
IUPAC Name4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid
SMILESCc1cc(-c2cc(OC(F)(F)F)ccc2F)ccc1OCCCC(=O)O
InChIInChI=1S/C18H16F4O4/c1-11-9-12(4-7-16(11)25-8-2-3-17(23)24)14-10-13(5-6-15(14)19)26-18(20,21)22/h4-7,9-10H,2-3,8H2,1H3,(H,23,24)
InChIKeyNIWINBARFFCWGP-UHFFFAOYSA-N
XLogP4.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid (CID 134133297) is 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid is Cc1cc(-c2cc(OC(F)(F)F)ccc2F)ccc1OCCCC(=O)O.
What is the InChIKey of 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid?
The InChIKey is NIWINBARFFCWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4O4/c1-11-9-12(4-7-16(11)25-8-2-3-17(23)24)14-10-13(5-6-15(14)19)26-18(20,21)22/h4-7,9-10H,2-3,8H2,1H3,(H,23,24).
What are the key properties of 4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid?
4-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid has a molecular weight of 372.31 g/mol, XLogP of 4.94, 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-methylphenoxy]butanoic acid is sourced from PubChem (CID 134133297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).