1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one

C10H8F2O4 — CID 135267760

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one
SMILESCC(=O)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H8F2O4/c1-5(13)9(14)6-2-3-7-8(4-6)16-10(11,12)15-7/h2-4,9,14H,1H3
InChIKeyKHYMCLYQYWWIKC-UHFFFAOYSA-N
MW230.17 g/mol
LogP1.63
Rot. Bonds2

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one (PubChem CID 135267760) has the molecular formula C10H8F2O4 and a molecular weight of 230.17 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one
PubChem CID135267760
Molecular FormulaC10H8F2O4
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one
SMILESCC(=O)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C10H8F2O4/c1-5(13)9(14)6-2-3-7-8(4-6)16-10(11,12)15-7/h2-4,9,14H,1H3
InChIKeyKHYMCLYQYWWIKC-UHFFFAOYSA-N
XLogP1.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170830795
methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate
CID 171215707
ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171866836
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
(3S)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-methylbutanamide
CID 121345050
3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 171862770
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-ethoxy-3-oxobutanenitrile
CID 138605788
(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
2,2-difluoro-5-pentan-2-yl-1,3-benzodioxole
CID 134360540

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one (CID 135267760) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one is CC(=O)C(O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one?
The InChIKey is KHYMCLYQYWWIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O4/c1-5(13)9(14)6-2-3-7-8(4-6)16-10(11,12)15-7/h2-4,9,14H,1H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one has a molecular weight of 230.17 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one is sourced from PubChem (CID 135267760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).