2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone

C6H4F3NO — CID 14890897

IUPAC2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone
SMILESO=C(c1cc[nH]c1)C(F)(F)F
InChIInChI=1S/C6H4F3NO/c7-6(8,9)5(11)4-1-2-10-3-4/h1-3,10H
InChIKeyRJDXBZJGMUWDDH-UHFFFAOYSA-N
MW163.10 g/mol
LogP1.76
Rot. Bonds1

About 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone

2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone (PubChem CID 14890897) has the molecular formula C6H4F3NO and a molecular weight of 163.10 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone
PubChem CID14890897
Molecular FormulaC6H4F3NO
Molecular Weight163.10 g/mol
Exact Mass163.02
IUPAC Name2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone
SMILESO=C(c1cc[nH]c1)C(F)(F)F
InChIInChI=1S/C6H4F3NO/c7-6(8,9)5(11)4-1-2-10-3-4/h1-3,10H
InChIKeyRJDXBZJGMUWDDH-UHFFFAOYSA-N
XLogP1.76
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.10
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone (CID 14890897) is 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone is O=C(c1cc[nH]c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone?
The InChIKey is RJDXBZJGMUWDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO/c7-6(8,9)5(11)4-1-2-10-3-4/h1-3,10H.
What are the key properties of 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone?
2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone has a molecular weight of 163.10 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 14890897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).