2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone

C12H8F3NO2 — CID 90654362

IUPAC2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone
SMILESO=C(c1ccn(-c2ccc(O)c(F)c2)c1)C(F)F
InChIInChI=1S/C12H8F3NO2/c13-9-5-8(1-2-10(9)17)16-4-3-7(6-16)11(18)12(14)15/h1-6,12,17H
InChIKeyLNNULKVTZHKXCA-UHFFFAOYSA-N
MW255.20 g/mol
LogP2.77
Rot. Bonds3

About 2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone

2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone (PubChem CID 90654362) has the molecular formula C12H8F3NO2 and a molecular weight of 255.20 g/mol. Its IUPAC name is 2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone
PubChem CID90654362
Molecular FormulaC12H8F3NO2
Molecular Weight255.20 g/mol
Exact Mass255.05
IUPAC Name2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone
SMILESO=C(c1ccn(-c2ccc(O)c(F)c2)c1)C(F)F
InChIInChI=1S/C12H8F3NO2/c13-9-5-8(1-2-10(9)17)16-4-3-7(6-16)11(18)12(14)15/h1-6,12,17H
InChIKeyLNNULKVTZHKXCA-UHFFFAOYSA-N
XLogP2.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone (CID 90654362) is 2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone is O=C(c1ccn(-c2ccc(O)c(F)c2)c1)C(F)F.
What is the InChIKey of 2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone?
The InChIKey is LNNULKVTZHKXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2/c13-9-5-8(1-2-10(9)17)16-4-3-7(6-16)11(18)12(14)15/h1-6,12,17H.
What are the key properties of 2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone?
2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone has a molecular weight of 255.20 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[1-(3-fluoro-4-hydroxyphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 90654362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).