(2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate

C6H4F3NO4 — CID 91237543

IUPAC(2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(O)[nH]c1O)C(F)(F)F
InChIInChI=1S/C6H4F3NO4/c7-6(8,9)5(13)14-2-1-3(11)10-4(2)12/h1,10-12H
InChIKeySOVDYYPBFOVSRY-UHFFFAOYSA-N
MW211.09 g/mol
LogP0.89
Rot. Bonds1

About (2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate

(2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate (PubChem CID 91237543) has the molecular formula C6H4F3NO4 and a molecular weight of 211.09 g/mol. Its IUPAC name is (2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate
PubChem CID91237543
Molecular FormulaC6H4F3NO4
Molecular Weight211.09 g/mol
Exact Mass211.01
IUPAC Name(2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(O)[nH]c1O)C(F)(F)F
InChIInChI=1S/C6H4F3NO4/c7-6(8,9)5(13)14-2-1-3(11)10-4(2)12/h1,10-12H
InChIKeySOVDYYPBFOVSRY-UHFFFAOYSA-N
XLogP0.89
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 2752900
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
(2,3-difluoro-4-hydroxyphenyl) 2,2,2-trifluoroacetate
CID 145086138
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
(3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate
CID 140563087
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 91695328
[3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate
CID 91694735
(2-chloro-5-methylphenyl) 2,2,2-trifluoroacetate
CID 91697466
[4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 91703647
[3-iodo-5-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 101128804
(3,5-dichlorophenyl) 2,2,2-trifluoroacetate
CID 91695317
3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid
CID 154611991

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate (CID 91237543) is (2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate is O=C(Oc1cc(O)[nH]c1O)C(F)(F)F.
What is the InChIKey of (2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate?
The InChIKey is SOVDYYPBFOVSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO4/c7-6(8,9)5(13)14-2-1-3(11)10-4(2)12/h1,10-12H.
What are the key properties of (2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate?
(2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate has a molecular weight of 211.09 g/mol, XLogP of 0.89, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxy-1H-pyrrol-3-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91237543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).