2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole

C11H17FO2 — CID 123479268

IUPAC2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole
SMILESCC(C)C1C=C2OC(C)(F)OC2CC1
InChIInChI=1S/C11H17FO2/c1-7(2)8-4-5-9-10(6-8)14-11(3,12)13-9/h6-9H,4-5H2,1-3H3
InChIKeyLVROMFLMTLRFBU-UHFFFAOYSA-N
MW200.25 g/mol
LogP2.99
Rot. Bonds1

About 2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole

2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole (PubChem CID 123479268) has the molecular formula C11H17FO2 and a molecular weight of 200.25 g/mol. Its IUPAC name is 2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole
PubChem CID123479268
Molecular FormulaC11H17FO2
Molecular Weight200.25 g/mol
Exact Mass200.12
IUPAC Name2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole
SMILESCC(C)C1C=C2OC(C)(F)OC2CC1
InChIInChI=1S/C11H17FO2/c1-7(2)8-4-5-9-10(6-8)14-11(3,12)13-9/h6-9H,4-5H2,1-3H3
InChIKeyLVROMFLMTLRFBU-UHFFFAOYSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole?
The IUPAC name of 2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole (CID 123479268) is 2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for 2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole?
The canonical SMILES for 2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole is CC(C)C1C=C2OC(C)(F)OC2CC1.
What is the InChIKey of 2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole?
The InChIKey is LVROMFLMTLRFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO2/c1-7(2)8-4-5-9-10(6-8)14-11(3,12)13-9/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole?
2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole has a molecular weight of 200.25 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-6-propan-2-yl-3a,4,5,6-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 123479268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).