1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone

C20H17F2NO — CID 164595821

IUPAC1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone
SMILESCn1c(Cc2c(F)cccc2F)ccc1C(=O)Cc1ccccc1
InChIInChI=1S/C20H17F2NO/c1-23-15(13-16-17(21)8-5-9-18(16)22)10-11-19(23)20(24)12-14-6-3-2-4-7-14/h2-11H,12-13H2,1H3
InChIKeyADGFMYDZNCOTMS-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.32
Rot. Bonds5

About 1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone

1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone (PubChem CID 164595821) has the molecular formula C20H17F2NO and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone
PubChem CID164595821
Molecular FormulaC20H17F2NO
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone
SMILESCn1c(Cc2c(F)cccc2F)ccc1C(=O)Cc1ccccc1
InChIInChI=1S/C20H17F2NO/c1-23-15(13-16-17(21)8-5-9-18(16)22)10-11-19(23)20(24)12-14-6-3-2-4-7-14/h2-11H,12-13H2,1H3
InChIKeyADGFMYDZNCOTMS-UHFFFAOYSA-N
XLogP4.32
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone?
The IUPAC name of 1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone (CID 164595821) is 1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone is Cn1c(Cc2c(F)cccc2F)ccc1C(=O)Cc1ccccc1.
What is the InChIKey of 1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone?
The InChIKey is ADGFMYDZNCOTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO/c1-23-15(13-16-17(21)8-5-9-18(16)22)10-11-19(23)20(24)12-14-6-3-2-4-7-14/h2-11H,12-13H2,1H3.
What are the key properties of 1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone?
1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone has a molecular weight of 325.36 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,6-difluorophenyl)methyl]-1-methylpyrrol-2-yl]-2-phenylethanone is sourced from PubChem (CID 164595821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).