5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole

C12H14F2O2 — CID 154618355

IUPAC5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole
SMILESCC(C)(C)C(F)(F)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14F2O2/c1-11(2,3)12(13,14)8-4-5-9-10(6-8)16-7-15-9/h4-6H,7H2,1-3H3
InChIKeyFLVGBXLHUBKJDI-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.55
Rot. Bonds1

About 5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole

5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole (PubChem CID 154618355) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole
PubChem CID154618355
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole
SMILESCC(C)(C)C(F)(F)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H14F2O2/c1-11(2,3)12(13,14)8-4-5-9-10(6-8)16-7-15-9/h4-6H,7H2,1-3H3
InChIKeyFLVGBXLHUBKJDI-UHFFFAOYSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
3-(1,3-benzodioxol-5-yl)-3,3-difluoro-2,2-dimethylpropan-1-amine
CID 116839632
2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
CID 107140483
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
(2R)-2-amino-2-(1,3-benzodioxol-5-yl)propanenitrile
CID 30116351
2-(1,3-benzodioxol-5-yl)-3-methylbutan-2-amine
CID 82283449
5-[cyclopropyl(difluoro)methyl]-1,3-benzodioxole
CID 116841652
(2S)-2-amino-2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93471595
(1S)-1-(1,3-benzodioxol-5-yl)-1-cyclopropylethanol
CID 97294109
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-(1,3-benzodioxol-5-yl)-2-cyclopropylpropan-1-amine
CID 83837134
4-amino-2-(1,3-benzodioxol-5-yl)butan-2-ol
CID 82395145

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole?
The IUPAC name of 5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole (CID 154618355) is 5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole.
What is the SMILES notation for 5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole?
The canonical SMILES for 5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole is CC(C)(C)C(F)(F)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole?
The InChIKey is FLVGBXLHUBKJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-11(2,3)12(13,14)8-4-5-9-10(6-8)16-7-15-9/h4-6H,7H2,1-3H3.
What are the key properties of 5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole?
5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole has a molecular weight of 228.24 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole is sourced from PubChem (CID 154618355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).