1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone

C13H11F2NO — CID 82919579

IUPAC1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H11F2NO/c1-9(17)11-4-5-16(8-11)7-10-2-3-12(14)13(15)6-10/h2-6,8H,7H2,1H3
InChIKeyNCSJXSXLIOYYFK-UHFFFAOYSA-N
MW235.23 g/mol
LogP3.02
Rot. Bonds3

About 1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone

1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone (PubChem CID 82919579) has the molecular formula C13H11F2NO and a molecular weight of 235.23 g/mol. Its IUPAC name is 1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone
PubChem CID82919579
Molecular FormulaC13H11F2NO
Molecular Weight235.23 g/mol
Exact Mass235.08
IUPAC Name1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H11F2NO/c1-9(17)11-4-5-16(8-11)7-10-2-3-12(14)13(15)6-10/h2-6,8H,7H2,1H3
InChIKeyNCSJXSXLIOYYFK-UHFFFAOYSA-N
XLogP3.02
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone (CID 82919579) is 1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone is CC(=O)c1ccn(Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone?
The InChIKey is NCSJXSXLIOYYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO/c1-9(17)11-4-5-16(8-11)7-10-2-3-12(14)13(15)6-10/h2-6,8H,7H2,1H3.
What are the key properties of 1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone?
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone has a molecular weight of 235.23 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 82919579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).