1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone

C8H9F2NO — CID 84654571

IUPAC1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C(F)F)cc1C
InChIInChI=1S/C8H9F2NO/c1-4-3-6(8(9)10)11-7(4)5(2)12/h3,8,11H,1-2H3
InChIKeyWGJFWTQURPVWGE-UHFFFAOYSA-N
MW173.16 g/mol
LogP2.46
Rot. Bonds2

About 1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone

1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone (PubChem CID 84654571) has the molecular formula C8H9F2NO and a molecular weight of 173.16 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone
PubChem CID84654571
Molecular FormulaC8H9F2NO
Molecular Weight173.16 g/mol
Exact Mass173.07
IUPAC Name1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone
SMILESCC(=O)c1[nH]c(C(F)F)cc1C
InChIInChI=1S/C8H9F2NO/c1-4-3-6(8(9)10)11-7(4)5(2)12/h3,8,11H,1-2H3
InChIKeyWGJFWTQURPVWGE-UHFFFAOYSA-N
XLogP2.46
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.16
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-ethyl-3-methyl-1H-pyrrol-2-yl)ethanone
CID 84649537
6-(difluoromethyl)-3-iodo-4-oxo-1H-pyridine-2-carboxylic acid
CID 130082854
3-bromo-6-(difluoromethyl)-4-methyl-1H-pyridin-2-one
CID 130110117
5-(difluoromethyl)-3-methyl-6-oxo-1H-pyridine-2-carbonyl chloride
CID 130084060
ethyl 3-amino-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylate
CID 133093415
6-(difluoromethyl)-3-methoxy-4-oxo-1H-pyridine-2-carboxylic acid
CID 130083473
3-(chloromethyl)-6-(difluoromethyl)-4-methyl-1H-pyridin-2-one
CID 130083780
3-amino-6-(difluoromethyl)-4-oxo-1H-pyridine-2-carboxylic acid
CID 130104925
3-(difluoromethyl)-5-methyl-6-oxo-1H-pyridine-2-carboxylic acid
CID 130083953
6-(difluoromethyl)-4-methyl-2-oxo-1H-pyridine-3-sulfonamide
CID 130084130
1-[2-(difluoromethyl)-4-hydroxy-6-methylphenyl]ethanone
CID 131329925
1-[4-(difluoromethyl)-5-hydroxy-2-methylphenyl]ethanone
CID 131330773

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone (CID 84654571) is 1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone is CC(=O)c1[nH]c(C(F)F)cc1C.
What is the InChIKey of 1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone?
The InChIKey is WGJFWTQURPVWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO/c1-4-3-6(8(9)10)11-7(4)5(2)12/h3,8,11H,1-2H3.
What are the key properties of 1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone?
1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone has a molecular weight of 173.16 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-3-methyl-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 84654571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).