4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid

C17H14F4O3 — CID 166342781

IUPAC4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C17H14F4O3/c18-14-10-11(17(19,20)21)7-8-12(14)13-4-1-2-5-15(13)24-9-3-6-16(22)23/h1-2,4-5,7-8,10H,3,6,9H2,(H,22,23)
InChIKeyUPSQHDYYNOVMLK-UHFFFAOYSA-N
MW342.29 g/mol
LogP4.76
Rot. Bonds6

About 4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid

4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid (PubChem CID 166342781) has the molecular formula C17H14F4O3 and a molecular weight of 342.29 g/mol. Its IUPAC name is 4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid
PubChem CID166342781
Molecular FormulaC17H14F4O3
Molecular Weight342.29 g/mol
Exact Mass342.09
IUPAC Name4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccccc1-c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C17H14F4O3/c18-14-10-11(17(19,20)21)7-8-12(14)13-4-1-2-5-15(13)24-9-3-6-16(22)23/h1-2,4-5,7-8,10H,3,6,9H2,(H,22,23)
InChIKeyUPSQHDYYNOVMLK-UHFFFAOYSA-N
XLogP4.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid (CID 166342781) is 4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccccc1-c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid?
The InChIKey is UPSQHDYYNOVMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4O3/c18-14-10-11(17(19,20)21)7-8-12(14)13-4-1-2-5-15(13)24-9-3-6-16(22)23/h1-2,4-5,7-8,10H,3,6,9H2,(H,22,23).
What are the key properties of 4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid?
4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid has a molecular weight of 342.29 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid is sourced from PubChem (CID 166342781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).