fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate

C6H4F3NO4 — CID 123471607

IUPACfluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate
SMILESO=C(OF)C(F)(F)n1c(O)ccc1O
InChIInChI=1S/C6H4F3NO4/c7-6(8,5(13)14-9)10-3(11)1-2-4(10)12/h1-2,11-12H
InChIKeyOEKJLBYTFRUZDZ-UHFFFAOYSA-N
MW211.09 g/mol
LogP0.88
Rot. Bonds2

About fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate

fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate (PubChem CID 123471607) has the molecular formula C6H4F3NO4 and a molecular weight of 211.09 g/mol. Its IUPAC name is fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Namefluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate
PubChem CID123471607
Molecular FormulaC6H4F3NO4
Molecular Weight211.09 g/mol
Exact Mass211.01
IUPAC Namefluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate
SMILESO=C(OF)C(F)(F)n1c(O)ccc1O
InChIInChI=1S/C6H4F3NO4/c7-6(8,5(13)14-9)10-3(11)1-2-4(10)12/h1-2,11-12H
InChIKeyOEKJLBYTFRUZDZ-UHFFFAOYSA-N
XLogP0.88
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2,2,2-trifluoroacetate
CID 54515596
(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2R)-2-(2,5-dihydroxypyrrol-1-yl)-3-sulfanylpropanoic acid
CID 54030153
(2,5-Dihydroxypyrrol-1-yl) 2-iodoacetate
CID 54322694
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
1-(2,5-Dihydroxypyrrol-1-yl)ethanone
CID 54531133
1-(3,4,4-Trifluorobut-3-enyl)pyrrole-2,5-diol
CID 53856482
1-Fluoropyrrole-2,5-diol
CID 53873098

Frequently Asked Questions

What is the IUPAC name of fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate?
The IUPAC name of fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate (CID 123471607) is fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate.
What is the SMILES notation for fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate?
The canonical SMILES for fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate is O=C(OF)C(F)(F)n1c(O)ccc1O.
What is the InChIKey of fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate?
The InChIKey is OEKJLBYTFRUZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO4/c7-6(8,5(13)14-9)10-3(11)1-2-4(10)12/h1-2,11-12H.
What are the key properties of fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate?
fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate has a molecular weight of 211.09 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-(2,5-dihydroxypyrrol-1-yl)-2,2-difluoroacetate is sourced from PubChem (CID 123471607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).