3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one

C7H6F3NO — CID 175217695

IUPAC3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one
SMILESO=C(CC(F)(F)F)n1cccc1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)5-6(12)11-3-1-2-4-11/h1-4H,5H2
InChIKeyZEANMXWDUHISLJ-UHFFFAOYSA-N
MW177.13 g/mol
LogP2.08
Rot. Bonds1

About 3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one

3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one (PubChem CID 175217695) has the molecular formula C7H6F3NO and a molecular weight of 177.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one
PubChem CID175217695
Molecular FormulaC7H6F3NO
Molecular Weight177.13 g/mol
Exact Mass177.04
IUPAC Name3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one
SMILESO=C(CC(F)(F)F)n1cccc1
InChIInChI=1S/C7H6F3NO/c8-7(9,10)5-6(12)11-3-1-2-4-11/h1-4H,5H2
InChIKeyZEANMXWDUHISLJ-UHFFFAOYSA-N
XLogP2.08
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one (CID 175217695) is 3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one is O=C(CC(F)(F)F)n1cccc1.
What is the InChIKey of 3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one?
The InChIKey is ZEANMXWDUHISLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO/c8-7(9,10)5-6(12)11-3-1-2-4-11/h1-4H,5H2.
What are the key properties of 3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one?
3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one has a molecular weight of 177.13 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 175217695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).