2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

C19H19F3O4 — CID 54587657

IUPAC2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCCCOc1ccccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C19H19F3O4/c1-2-3-10-25-16-7-5-4-6-14(16)15-11-13(19(20,21)22)8-9-17(15)26-12-18(23)24/h4-9,11H,2-3,10,12H2,1H3,(H,23,24)
InChIKeyWLRJBFZXJGVALQ-UHFFFAOYSA-N
MW368.35 g/mol
LogP5.01
Rot. Bonds8

About 2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 54587657) has the molecular formula C19H19F3O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID54587657
Molecular FormulaC19H19F3O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Name2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCCCOc1ccccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C19H19F3O4/c1-2-3-10-25-16-7-5-4-6-14(16)15-11-13(19(20,21)22)8-9-17(15)26-12-18(23)24/h4-9,11H,2-3,10,12H2,1H3,(H,23,24)
InChIKeyWLRJBFZXJGVALQ-UHFFFAOYSA-N
XLogP5.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.35
LogP ≤ 55.01
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 2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 54587657) is 2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is CCCCOc1ccccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is WLRJBFZXJGVALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O4/c1-2-3-10-25-16-7-5-4-6-14(16)15-11-13(19(20,21)22)8-9-17(15)26-12-18(23)24/h4-9,11H,2-3,10,12H2,1H3,(H,23,24).
What are the key properties of 2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 368.35 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-butoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 54587657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).