2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid

C12H11F3N2O3 — CID 114608986

IUPAC2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-2-5-16(7-10(18)19)11(20)9-4-3-6-17(9)8-12(13,14)15/h1,3-4,6H,5,7-8H2,(H,18,19)
InChIKeyNLJJLKUXRWUQKH-UHFFFAOYSA-N
MW288.22 g/mol
LogP1.21
Rot. Bonds5

About 2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid

2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid (PubChem CID 114608986) has the molecular formula C12H11F3N2O3 and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid
PubChem CID114608986
Molecular FormulaC12H11F3N2O3
Molecular Weight288.22 g/mol
Exact Mass288.07
IUPAC Name2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cccn1CC(F)(F)F
InChIInChI=1S/C12H11F3N2O3/c1-2-5-16(7-10(18)19)11(20)9-4-3-6-17(9)8-12(13,14)15/h1,3-4,6H,5,7-8H2,(H,18,19)
InChIKeyNLJJLKUXRWUQKH-UHFFFAOYSA-N
XLogP1.21
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid (CID 114608986) is 2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid is C#CCN(CC(=O)O)C(=O)c1cccn1CC(F)(F)F.
What is the InChIKey of 2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid?
The InChIKey is NLJJLKUXRWUQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3/c1-2-5-16(7-10(18)19)11(20)9-4-3-6-17(9)8-12(13,14)15/h1,3-4,6H,5,7-8H2,(H,18,19).
What are the key properties of 2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid?
2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid has a molecular weight of 288.22 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 114608986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).