1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone

C8H9F2NO — CID 75530047

IUPAC1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(C)c1C(F)F
InChIInChI=1S/C8H9F2NO/c1-5(12)6-3-4-11(2)7(6)8(9)10/h3-4,8H,1-2H3
InChIKeyZEGNQXLXSTZKPJ-UHFFFAOYSA-N
MW173.16 g/mol
LogP2.17
Rot. Bonds2

About 1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone

1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone (PubChem CID 75530047) has the molecular formula C8H9F2NO and a molecular weight of 173.16 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone
PubChem CID75530047
Molecular FormulaC8H9F2NO
Molecular Weight173.16 g/mol
Exact Mass173.07
IUPAC Name1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(C)c1C(F)F
InChIInChI=1S/C8H9F2NO/c1-5(12)6-3-4-11(2)7(6)8(9)10/h3-4,8H,1-2H3
InChIKeyZEGNQXLXSTZKPJ-UHFFFAOYSA-N
XLogP2.17
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone (CID 75530047) is 1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone is CC(=O)c1ccn(C)c1C(F)F.
What is the InChIKey of 1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone?
The InChIKey is ZEGNQXLXSTZKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO/c1-5(12)6-3-4-11(2)7(6)8(9)10/h3-4,8H,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone?
1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone has a molecular weight of 173.16 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-1-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 75530047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).