[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate

C14H10F3NO3 — CID 5104592

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)10-5-3-9(4-6-10)13(20)21-8-12(19)11-2-1-7-18-11/h1-7,18H,8H2
InChIKeyKVPYBKDMCOABSN-UHFFFAOYSA-N
MW297.23 g/mol
LogP3.07
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate (PubChem CID 5104592) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate
PubChem CID5104592
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)10-5-3-9(4-6-10)13(20)21-8-12(19)11-2-1-7-18-11/h1-7,18H,8H2
InChIKeyKVPYBKDMCOABSN-UHFFFAOYSA-N
XLogP3.07
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate (CID 5104592) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate is O=C(OCC(=O)c1ccc[nH]1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate?
The InChIKey is KVPYBKDMCOABSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c15-14(16,17)10-5-3-9(4-6-10)13(20)21-8-12(19)11-2-1-7-18-11/h1-7,18H,8H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate has a molecular weight of 297.23 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 5104592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).