(2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate

C13H10F4N2O5 — CID 102479905

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(F)c(NC(O)C(F)(F)F)c1
InChIInChI=1S/C13H10F4N2O5/c14-7-2-1-6(5-8(7)18-12(23)13(15,16)17)11(22)24-19-9(20)3-4-10(19)21/h1-2,5,12,18,23H,3-4H2
InChIKeyHBESBINDPQHGDZ-UHFFFAOYSA-N
MW350.22 g/mol
LogP1.34
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate

(2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate (PubChem CID 102479905) has the molecular formula C13H10F4N2O5 and a molecular weight of 350.22 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate
PubChem CID102479905
Molecular FormulaC13H10F4N2O5
Molecular Weight350.22 g/mol
Exact Mass350.05
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc(F)c(NC(O)C(F)(F)F)c1
InChIInChI=1S/C13H10F4N2O5/c14-7-2-1-6(5-8(7)18-12(23)13(15,16)17)11(22)24-19-9(20)3-4-10(19)21/h1-2,5,12,18,23H,3-4H2
InChIKeyHBESBINDPQHGDZ-UHFFFAOYSA-N
XLogP1.34
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 12023731
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate
CID 146663056
(2,5-dioxopyrrolidin-1-yl) 3-chloro-5-fluorobenzoate
CID 155923584
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-chloro-3-methylbenzoate
CID 71364832
[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]astatine
CID 15341491
(2,5-dioxopyrrolidin-1-yl) N-(2-fluorophenyl)carbamate
CID 71383197
(2,5-dioxopyrrolidin-1-yl) 3-(125I)iodobenzoate
CID 15597939
(2,5-dioxopyrrolidin-1-yl) 4-[2-(trifluoromethyl)azirin-2-yl]benzoate
CID 101365276
(2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 87557953
(2,5-dioxopyrrolidin-1-yl) 4-(cyano-fluoro-nitrosomethyl)benzoate
CID 59431493

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate (CID 102479905) is (2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate is O=C(ON1C(=O)CCC1=O)c1ccc(F)c(NC(O)C(F)(F)F)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate?
The InChIKey is HBESBINDPQHGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O5/c14-7-2-1-6(5-8(7)18-12(23)13(15,16)17)11(22)24-19-9(20)3-4-10(19)21/h1-2,5,12,18,23H,3-4H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate?
(2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate has a molecular weight of 350.22 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-fluoro-3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]benzoate is sourced from PubChem (CID 102479905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).