5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid

C16H13F3O3 — CID 172651642

IUPAC5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid
SMILESCC(C)Oc1ccc(-c2cc(F)c(F)cc2F)c(C(=O)O)c1
InChIInChI=1S/C16H13F3O3/c1-8(2)22-9-3-4-10(12(5-9)16(20)21)11-6-14(18)15(19)7-13(11)17/h3-8H,1-2H3,(H,20,21)
InChIKeyQDVFNBSCIBQIBK-UHFFFAOYSA-N
MW310.27 g/mol
LogP4.26
Rot. Bonds4

About 5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid

5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid (PubChem CID 172651642) has the molecular formula C16H13F3O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is 5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid.

Molecular Properties

Compound Name5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid
PubChem CID172651642
Molecular FormulaC16H13F3O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid
SMILESCC(C)Oc1ccc(-c2cc(F)c(F)cc2F)c(C(=O)O)c1
InChIInChI=1S/C16H13F3O3/c1-8(2)22-9-3-4-10(12(5-9)16(20)21)11-6-14(18)15(19)7-13(11)17/h3-8H,1-2H3,(H,20,21)
InChIKeyQDVFNBSCIBQIBK-UHFFFAOYSA-N
XLogP4.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic 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 5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid?
The IUPAC name of 5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid (CID 172651642) is 5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid.
What is the SMILES notation for 5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid?
The canonical SMILES for 5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid is CC(C)Oc1ccc(-c2cc(F)c(F)cc2F)c(C(=O)O)c1.
What is the InChIKey of 5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid?
The InChIKey is QDVFNBSCIBQIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3/c1-8(2)22-9-3-4-10(12(5-9)16(20)21)11-6-14(18)15(19)7-13(11)17/h3-8H,1-2H3,(H,20,21).
What are the key properties of 5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid?
5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid has a molecular weight of 310.27 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloxy-2-(2,4,5-trifluorophenyl)benzoic acid is sourced from PubChem (CID 172651642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).