2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

C10H16F2O2 — CID 148641804

IUPAC2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESCC(C)C1CCC2OC(F)(F)OC2C1
InChIInChI=1S/C10H16F2O2/c1-6(2)7-3-4-8-9(5-7)14-10(11,12)13-8/h6-9H,3-5H2,1-2H3
InChIKeyNKEBVFNXJZBOHA-UHFFFAOYSA-N
MW206.23 g/mol
LogP2.78
Rot. Bonds1

About 2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (PubChem CID 148641804) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is 2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.

Molecular Properties

Compound Name2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
PubChem CID148641804
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Name2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESCC(C)C1CCC2OC(F)(F)OC2C1
InChIInChI=1S/C10H16F2O2/c1-6(2)7-3-4-8-9(5-7)14-10(11,12)13-8/h6-9H,3-5H2,1-2H3
InChIKeyNKEBVFNXJZBOHA-UHFFFAOYSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-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 2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The IUPAC name of 2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (CID 148641804) is 2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.
What is the SMILES notation for 2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The canonical SMILES for 2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is CC(C)C1CCC2OC(F)(F)OC2C1.
What is the InChIKey of 2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The InChIKey is NKEBVFNXJZBOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-6(2)7-3-4-8-9(5-7)14-10(11,12)13-8/h6-9H,3-5H2,1-2H3.
What are the key properties of 2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole has a molecular weight of 206.23 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is sourced from PubChem (CID 148641804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).