2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid

C12H14F3NO3 — CID 54347652

IUPAC2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
SMILESCc1cc(CCC(C(=O)O)C(=O)C(F)(F)F)c(C)[nH]1
InChIInChI=1S/C12H14F3NO3/c1-6-5-8(7(2)16-6)3-4-9(11(18)19)10(17)12(13,14)15/h5,9,16H,3-4H2,1-2H3,(H,18,19)
InChIKeyUDKSXMZASLJJIP-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.40
Rot. Bonds5

About 2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid

2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (PubChem CID 54347652) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
PubChem CID54347652
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
SMILESCc1cc(CCC(C(=O)O)C(=O)C(F)(F)F)c(C)[nH]1
InChIInChI=1S/C12H14F3NO3/c1-6-5-8(7(2)16-6)3-4-9(11(18)19)10(17)12(13,14)15/h5,9,16H,3-4H2,1-2H3,(H,18,19)
InChIKeyUDKSXMZASLJJIP-UHFFFAOYSA-N
XLogP2.40
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid 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-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The IUPAC name of 2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid (CID 54347652) is 2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The canonical SMILES for 2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is Cc1cc(CCC(C(=O)O)C(=O)C(F)(F)F)c(C)[nH]1.
What is the InChIKey of 2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
The InChIKey is UDKSXMZASLJJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-6-5-8(7(2)16-6)3-4-9(11(18)19)10(17)12(13,14)15/h5,9,16H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid?
2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4,4,4-trifluoro-3-oxobutanoic acid is sourced from PubChem (CID 54347652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).