3,5-ditert-butyl-4-fluorobenzoic acid

C15H21FO2 — CID 22925597

IUPAC3,5-ditert-butyl-4-fluorobenzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1F
InChIInChI=1S/C15H21FO2/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8H,1-6H3,(H,17,18)
InChIKeyOHKLRGTWYQPEKT-UHFFFAOYSA-N
MW252.33 g/mol
LogP4.12
Rot. Bonds1

About 3,5-ditert-butyl-4-fluorobenzoic acid

3,5-ditert-butyl-4-fluorobenzoic acid (PubChem CID 22925597) has the molecular formula C15H21FO2 and a molecular weight of 252.33 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3,5-ditert-butyl-4-fluorobenzoic acid
PubChem CID22925597
Molecular FormulaC15H21FO2
Molecular Weight252.33 g/mol
Exact Mass252.15
IUPAC Name3,5-ditert-butyl-4-fluorobenzoic acid
SMILESCC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1F
InChIInChI=1S/C15H21FO2/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8H,1-6H3,(H,17,18)
InChIKeyOHKLRGTWYQPEKT-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,5-ditert-butyl-4-fluorobenzoic 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 3,5-ditert-butyl-4-fluorobenzoic acid?
The IUPAC name of 3,5-ditert-butyl-4-fluorobenzoic acid (CID 22925597) is 3,5-ditert-butyl-4-fluorobenzoic acid.
What is the SMILES notation for 3,5-ditert-butyl-4-fluorobenzoic acid?
The canonical SMILES for 3,5-ditert-butyl-4-fluorobenzoic acid is CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1F.
What is the InChIKey of 3,5-ditert-butyl-4-fluorobenzoic acid?
The InChIKey is OHKLRGTWYQPEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO2/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8H,1-6H3,(H,17,18).
What are the key properties of 3,5-ditert-butyl-4-fluorobenzoic acid?
3,5-ditert-butyl-4-fluorobenzoic acid has a molecular weight of 252.33 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-fluorobenzoic acid is sourced from PubChem (CID 22925597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).