3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid

C19H19F3O3 — CID 172652161

IUPAC3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCC(C)(C)c1ccc(-c2cc(OCC(F)(F)F)cc(C(=O)O)c2)cc1
InChIInChI=1S/C19H19F3O3/c1-18(2,3)15-6-4-12(5-7-15)13-8-14(17(23)24)10-16(9-13)25-11-19(20,21)22/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyDVXKBYGQJJICQZ-UHFFFAOYSA-N
MW352.35 g/mol
LogP5.29
Rot. Bonds4

About 3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid

3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid (PubChem CID 172652161) has the molecular formula C19H19F3O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid
PubChem CID172652161
Molecular FormulaC19H19F3O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid
SMILESCC(C)(C)c1ccc(-c2cc(OCC(F)(F)F)cc(C(=O)O)c2)cc1
InChIInChI=1S/C19H19F3O3/c1-18(2,3)15-6-4-12(5-7-15)13-8-14(17(23)24)10-16(9-13)25-11-19(20,21)22/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyDVXKBYGQJJICQZ-UHFFFAOYSA-N
XLogP5.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.35
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)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 3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid (CID 172652161) is 3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid is CC(C)(C)c1ccc(-c2cc(OCC(F)(F)F)cc(C(=O)O)c2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid?
The InChIKey is DVXKBYGQJJICQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O3/c1-18(2,3)15-6-4-12(5-7-15)13-8-14(17(23)24)10-16(9-13)25-11-19(20,21)22/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of 3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid?
3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid has a molecular weight of 352.35 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-(2,2,2-trifluoroethoxy)benzoic acid is sourced from PubChem (CID 172652161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).