(2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate

C11H13F2NO4 — CID 123938405

IUPAC(2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate
SMILESO=C(On1c(O)ccc1O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H13F2NO4/c12-11(13)5-3-7(4-6-11)10(17)18-14-8(15)1-2-9(14)16/h1-2,7,15-16H,3-6H2
InChIKeyPLFYFEDBHWMRQD-UHFFFAOYSA-N
MW261.22 g/mol
LogP1.68
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate (PubChem CID 123938405) has the molecular formula C11H13F2NO4 and a molecular weight of 261.22 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate
PubChem CID123938405
Molecular FormulaC11H13F2NO4
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate
SMILESO=C(On1c(O)ccc1O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H13F2NO4/c12-11(13)5-3-7(4-6-11)10(17)18-14-8(15)1-2-9(14)16/h1-2,7,15-16H,3-6H2
InChIKeyPLFYFEDBHWMRQD-UHFFFAOYSA-N
XLogP1.68
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate (CID 123938405) is (2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate is O=C(On1c(O)ccc1O)C1CCC(F)(F)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is PLFYFEDBHWMRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4/c12-11(13)5-3-7(4-6-11)10(17)18-14-8(15)1-2-9(14)16/h1-2,7,15-16H,3-6H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 261.22 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 123938405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).