2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate

C9H10F3NO2 — CID 134817681

IUPAC2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate
SMILESCn1cccc1CC(=O)OCC(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-13-4-2-3-7(13)5-8(14)15-6-9(10,11)12/h2-4H,5-6H2,1H3
InChIKeyMKWYQNJYEJXLOK-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.67
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate

2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate (PubChem CID 134817681) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate
PubChem CID134817681
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Name2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate
SMILESCn1cccc1CC(=O)OCC(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-13-4-2-3-7(13)5-8(14)15-6-9(10,11)12/h2-4H,5-6H2,1H3
InChIKeyMKWYQNJYEJXLOK-UHFFFAOYSA-N
XLogP1.67
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate (CID 134817681) is 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate is Cn1cccc1CC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate?
The InChIKey is MKWYQNJYEJXLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-13-4-2-3-7(13)5-8(14)15-6-9(10,11)12/h2-4H,5-6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate?
2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate has a molecular weight of 221.18 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)acetate is sourced from PubChem (CID 134817681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).