ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole

C13H19FO2 — CID 145165904

IUPACethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole
SMILESCC.CC(C)c1ccc2c(c1)OC(C)(F)O2
InChIInChI=1S/C11H13FO2.C2H6/c1-7(2)8-4-5-9-10(6-8)14-11(3,12)13-9;1-2/h4-7H,1-3H3;1-2H3
InChIKeyYNFFSBDLHRXZMC-UHFFFAOYSA-N
MW226.29 g/mol
LogP4.25
Rot. Bonds1

About ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole

ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole (PubChem CID 145165904) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole.

Molecular Properties

Compound Nameethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole
PubChem CID145165904
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Nameethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole
SMILESCC.CC(C)c1ccc2c(c1)OC(C)(F)O2
InChIInChI=1S/C11H13FO2.C2H6/c1-7(2)8-4-5-9-10(6-8)14-11(3,12)13-9;1-2/h4-7H,1-3H3;1-2H3
InChIKeyYNFFSBDLHRXZMC-UHFFFAOYSA-N
XLogP4.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;2-fluoro-2-methyl-5-propan-2-yl-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

Related Compounds

2-fluoro-2-methyl-1,3-benzodioxol-5-ol
CID 122451471
2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole
CID 134360540
6-propan-2-yl-1,4-benzodioxine
CID 20686951
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
2,2-difluoro-6-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 58215878
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244888
3,3-difluoro-6-propan-2-yl-2,4-dihydrochromene
CID 59613675
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one
CID 135267760
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
CID 171251622
2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine
CID 88993276

Frequently Asked Questions

What is the IUPAC name of ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole?
The IUPAC name of ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole (CID 145165904) is ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole.
What is the SMILES notation for ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole?
The canonical SMILES for ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole is CC.CC(C)c1ccc2c(c1)OC(C)(F)O2.
What is the InChIKey of ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole?
The InChIKey is YNFFSBDLHRXZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2.C2H6/c1-7(2)8-4-5-9-10(6-8)14-11(3,12)13-9;1-2/h4-7H,1-3H3;1-2H3.
What are the key properties of ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole?
ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole has a molecular weight of 226.29 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole is sourced from PubChem (CID 145165904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).