4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid

C17H13ClF4O4 — CID 134146021

IUPAC4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2cc(OC(F)(F)F)ccc2Cl)c(F)c1
InChIInChI=1S/C17H13ClF4O4/c18-14-6-4-11(26-17(20,21)22)8-13(14)12-5-3-10(9-15(12)19)25-7-1-2-16(23)24/h3-6,8-9H,1-2,7H2,(H,23,24)
InChIKeyIYUOFKALTXRDAA-UHFFFAOYSA-N
MW392.73 g/mol
LogP5.29
Rot. Bonds7

About 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid

4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid (PubChem CID 134146021) has the molecular formula C17H13ClF4O4 and a molecular weight of 392.73 g/mol. Its IUPAC name is 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid
PubChem CID134146021
Molecular FormulaC17H13ClF4O4
Molecular Weight392.73 g/mol
Exact Mass392.04
IUPAC Name4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(-c2cc(OC(F)(F)F)ccc2Cl)c(F)c1
InChIInChI=1S/C17H13ClF4O4/c18-14-6-4-11(26-17(20,21)22)8-13(14)12-5-3-10(9-15(12)19)25-7-1-2-16(23)24/h3-6,8-9H,1-2,7H2,(H,23,24)
InChIKeyIYUOFKALTXRDAA-UHFFFAOYSA-N
XLogP5.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.73
LogP ≤ 55.29
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-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid (CID 134146021) is 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid is O=C(O)CCCOc1ccc(-c2cc(OC(F)(F)F)ccc2Cl)c(F)c1.
What is the InChIKey of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid?
The InChIKey is IYUOFKALTXRDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4O4/c18-14-6-4-11(26-17(20,21)22)8-13(14)12-5-3-10(9-15(12)19)25-7-1-2-16(23)24/h3-6,8-9H,1-2,7H2,(H,23,24).
What are the key properties of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid?
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid has a molecular weight of 392.73 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid is sourced from PubChem (CID 134146021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).