(2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate

C14H12F3NO5 — CID 91166452

IUPAC(2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate
SMILESCC(OC(=O)On1c(O)ccc1O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NO5/c1-8(9-3-2-4-10(7-9)14(15,16)17)22-13(21)23-18-11(19)5-6-12(18)20/h2-8,19-20H,1H3
InChIKeyWFLIUHVHJLHNQN-UHFFFAOYSA-N
MW331.25 g/mol
LogP3.24
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate

(2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate (PubChem CID 91166452) has the molecular formula C14H12F3NO5 and a molecular weight of 331.25 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate
PubChem CID91166452
Molecular FormulaC14H12F3NO5
Molecular Weight331.25 g/mol
Exact Mass331.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate
SMILESCC(OC(=O)On1c(O)ccc1O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3NO5/c1-8(9-3-2-4-10(7-9)14(15,16)17)22-13(21)23-18-11(19)5-6-12(18)20/h2-8,19-20H,1H3
InChIKeyWFLIUHVHJLHNQN-UHFFFAOYSA-N
XLogP3.24
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate (CID 91166452) is (2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate is CC(OC(=O)On1c(O)ccc1O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate?
The InChIKey is WFLIUHVHJLHNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO5/c1-8(9-3-2-4-10(7-9)14(15,16)17)22-13(21)23-18-11(19)5-6-12(18)20/h2-8,19-20H,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate?
(2,5-dihydroxypyrrol-1-yl) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate has a molecular weight of 331.25 g/mol, XLogP of 3.24, 3 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) 1-[3-(trifluoromethyl)phenyl]ethyl carbonate is sourced from PubChem (CID 91166452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).