N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide

C12H13F2NO5 — CID 170830795

IUPACN-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H13F2NO5/c1-6(16)15-5-8(17)11(18)7-2-3-9-10(4-7)20-12(13,14)19-9/h2-4,8,11,17-18H,5H2,1H3,(H,15,16)
InChIKeyKPLXFGUUDOBOEU-UHFFFAOYSA-N
MW289.23 g/mol
LogP0.54
Rot. Bonds4

About N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide

N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170830795) has the molecular formula C12H13F2NO5 and a molecular weight of 289.23 g/mol. Its IUPAC name is N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
PubChem CID170830795
Molecular FormulaC12H13F2NO5
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC NameN-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H13F2NO5/c1-6(16)15-5-8(17)11(18)7-2-3-9-10(4-7)20-12(13,14)19-9/h2-4,8,11,17-18H,5H2,1H3,(H,15,16)
InChIKeyKPLXFGUUDOBOEU-UHFFFAOYSA-N
XLogP0.54
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170832852
3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 171862770
9H-fluoren-9-ylmethyl N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]carbamate
CID 170834910
tert-butyl N-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171885578
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one
CID 135267760
4-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,2-diol
CID 171894537
ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171866836
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
CID 170829578
N-[3-(4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829554
N-[3-(3-bromo-4-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831130
N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829480
N-[3-(3-fluoro-4-hydrazinylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830022

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide (CID 170830795) is N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide is CC(=O)NCC(O)C(O)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is KPLXFGUUDOBOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5/c1-6(16)15-5-8(17)11(18)7-2-3-9-10(4-7)20-12(13,14)19-9/h2-4,8,11,17-18H,5H2,1H3,(H,15,16).
What are the key properties of N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide?
N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 289.23 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170830795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).