2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole

C12H14F2O2 — CID 134360540

IUPAC2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole
SMILESCCCC(C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H14F2O2/c1-3-4-8(2)9-5-6-10-11(7-9)16-12(13,14)15-10/h5-8H,3-4H2,1-2H3
InChIKeyAZRGIFVNJFMDAE-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.91
Rot. Bonds3

About 2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole

2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole (PubChem CID 134360540) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole.

Molecular Properties

Compound Name2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole
PubChem CID134360540
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole
SMILESCCCC(C)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H14F2O2/c1-3-4-8(2)9-5-6-10-11(7-9)16-12(13,14)15-10/h5-8H,3-4H2,1-2H3
InChIKeyAZRGIFVNJFMDAE-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309
(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide
CID 121345050
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine
CID 171167683
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride
CID 171235298
ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171866836
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride
CID 171215670
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
CID 171251622
4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol
CID 171894537

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole?
The IUPAC name of 2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole (CID 134360540) is 2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole.
What is the SMILES notation for 2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole?
The canonical SMILES for 2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole is CCCC(C)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole?
The InChIKey is AZRGIFVNJFMDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-3-4-8(2)9-5-6-10-11(7-9)16-12(13,14)15-10/h5-8H,3-4H2,1-2H3.
What are the key properties of 2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole?
2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole has a molecular weight of 228.24 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole is sourced from PubChem (CID 134360540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).