2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone

C7H8F3NO — CID 58450998

IUPAC2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone
SMILESCC1=CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C7H8F3NO/c1-5-2-3-11(4-5)6(12)7(8,9)10/h2H,3-4H2,1H3
InChIKeyRGISVJNIUSCOFF-UHFFFAOYSA-N
MW179.14 g/mol
LogP1.34
Rot. Bonds

About 2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone

2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone (PubChem CID 58450998) has the molecular formula C7H8F3NO and a molecular weight of 179.14 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone
PubChem CID58450998
Molecular FormulaC7H8F3NO
Molecular Weight179.14 g/mol
Exact Mass179.06
IUPAC Name2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone
SMILESCC1=CCN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C7H8F3NO/c1-5-2-3-11(4-5)6(12)7(8,9)10/h2H,3-4H2,1H3
InChIKeyRGISVJNIUSCOFF-UHFFFAOYSA-N
XLogP1.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.14
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone (CID 58450998) is 2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone is CC1=CCN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone?
The InChIKey is RGISVJNIUSCOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO/c1-5-2-3-11(4-5)6(12)7(8,9)10/h2H,3-4H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone?
2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone has a molecular weight of 179.14 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(3-methyl-2,5-dihydropyrrol-1-yl)ethanone is sourced from PubChem (CID 58450998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).