3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid

C19H19F3O3 — CID 16737843

IUPAC3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C19H19F3O3/c20-19(21,22)11-4-12-25-16-9-7-15(8-10-16)17(13-18(23)24)14-5-2-1-3-6-14/h1-3,5-10,17H,4,11-13H2,(H,23,24)
InChIKeyQJIXDCHIRMADMB-UHFFFAOYSA-N
MW352.35 g/mol
LogP5.01
Rot. Bonds8

About 3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid

3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid (PubChem CID 16737843) has the molecular formula C19H19F3O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
PubChem CID16737843
Molecular FormulaC19H19F3O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C19H19F3O3/c20-19(21,22)11-4-12-25-16-9-7-15(8-10-16)17(13-18(23)24)14-5-2-1-3-6-14/h1-3,5-10,17H,4,11-13H2,(H,23,24)
InChIKeyQJIXDCHIRMADMB-UHFFFAOYSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.35
LogP ≤ 55.01
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 3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid?
The IUPAC name of 3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid (CID 16737843) is 3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid?
The canonical SMILES for 3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid is O=C(O)CC(c1ccccc1)c1ccc(OCCCC(F)(F)F)cc1.
What is the InChIKey of 3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid?
The InChIKey is QJIXDCHIRMADMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O3/c20-19(21,22)11-4-12-25-16-9-7-15(8-10-16)17(13-18(23)24)14-5-2-1-3-6-14/h1-3,5-10,17H,4,11-13H2,(H,23,24).
What are the key properties of 3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid?
3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid has a molecular weight of 352.35 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propanoic acid is sourced from PubChem (CID 16737843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).