(2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate

C9H10F3NO5 — CID 91214823

IUPAC(2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate
SMILESO=C(OCCCC(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C9H10F3NO5/c10-9(11,12)4-1-5-17-8(16)18-13-6(14)2-3-7(13)15/h2-3,14-15H,1,4-5H2
InChIKeyLROIEMCNXXZFKR-UHFFFAOYSA-N
MW269.17 g/mol
LogP1.81
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate

(2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate (PubChem CID 91214823) has the molecular formula C9H10F3NO5 and a molecular weight of 269.17 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate
PubChem CID91214823
Molecular FormulaC9H10F3NO5
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate
SMILESO=C(OCCCC(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C9H10F3NO5/c10-9(11,12)4-1-5-17-8(16)18-13-6(14)2-3-7(13)15/h2-3,14-15H,1,4-5H2
InChIKeyLROIEMCNXXZFKR-UHFFFAOYSA-N
XLogP1.81
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate (CID 91214823) is (2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate is O=C(OCCCC(F)(F)F)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate?
The InChIKey is LROIEMCNXXZFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO5/c10-9(11,12)4-1-5-17-8(16)18-13-6(14)2-3-7(13)15/h2-3,14-15H,1,4-5H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate?
(2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate has a molecular weight of 269.17 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate is sourced from PubChem (CID 91214823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).