5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole

C12H15FO2 — CID 129133712

IUPAC5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole
SMILESCC1(F)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C12H15FO2/c1-11(2,3)8-5-6-9-10(7-8)15-12(4,13)14-9/h5-7H,1-4H3
InChIKeyKLCNWTMKKVZJJY-UHFFFAOYSA-N
MW210.25 g/mol
LogP3.40
Rot. Bonds

About 5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole

5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole (PubChem CID 129133712) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole
PubChem CID129133712
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole
SMILESCC1(F)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C12H15FO2/c1-11(2,3)8-5-6-9-10(7-8)15-12(4,13)14-9/h5-7H,1-4H3
InChIKeyKLCNWTMKKVZJJY-UHFFFAOYSA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole 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-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole?
The IUPAC name of 5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole (CID 129133712) is 5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole.
What is the SMILES notation for 5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole?
The canonical SMILES for 5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole is CC1(F)Oc2ccc(C(C)(C)C)cc2O1.
What is the InChIKey of 5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole?
The InChIKey is KLCNWTMKKVZJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-11(2,3)8-5-6-9-10(7-8)15-12(4,13)14-9/h5-7H,1-4H3.
What are the key properties of 5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole?
5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole has a molecular weight of 210.25 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole is sourced from PubChem (CID 129133712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).