2-fluoro-1-(1H-pyrrol-3-yl)ethanone

C6H6FNO — CID 88913574

IUPAC2-fluoro-1-(1H-pyrrol-3-yl)ethanone
SMILESO=C(CF)c1cc[nH]c1
InChIInChI=1S/C6H6FNO/c7-3-6(9)5-1-2-8-4-5/h1-2,4,8H,3H2
InChIKeyXQXABPPSBZTPFF-UHFFFAOYSA-N
MW127.12 g/mol
LogP1.17
Rot. Bonds2

About 2-fluoro-1-(1H-pyrrol-3-yl)ethanone

2-fluoro-1-(1H-pyrrol-3-yl)ethanone (PubChem CID 88913574) has the molecular formula C6H6FNO and a molecular weight of 127.12 g/mol. Its IUPAC name is 2-fluoro-1-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-fluoro-1-(1H-pyrrol-3-yl)ethanone
PubChem CID88913574
Molecular FormulaC6H6FNO
Molecular Weight127.12 g/mol
Exact Mass127.04
IUPAC Name2-fluoro-1-(1H-pyrrol-3-yl)ethanone
SMILESO=C(CF)c1cc[nH]c1
InChIInChI=1S/C6H6FNO/c7-3-6(9)5-1-2-8-4-5/h1-2,4,8H,3H2
InChIKeyXQXABPPSBZTPFF-UHFFFAOYSA-N
XLogP1.17
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.12
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Acetylpyrrole
CID 2737793
1-(4-methyl-1H-pyrrol-3-yl)ethanone
CID 698832
3-Acetyl-1-methylpyrrole
CID 523057
1H-pyrrole-3-carboxaldehyde
CID 640308
3-Benzoylpyrrole
CID 2773234
2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethan-1-one
CID 14890897
1H-pyrrole-3-carboxamide
CID 19067979
2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-3-yl)ethan-1-one
CID 14968208
(2-Fluoro-phenyl)-(1H-pyrrol-3-yl)-methanone
CID 16740464
1,5-Dihydroindol-4-one
CID 466068
3-Acetyl-1-ethenylpyrrole
CID 10606786
1-(2-Methyl-1H-pyrrol-3-yl)ethan-1-one
CID 11331456

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-fluoro-1-(1H-pyrrol-3-yl)ethanone (CID 88913574) is 2-fluoro-1-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-fluoro-1-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-fluoro-1-(1H-pyrrol-3-yl)ethanone is O=C(CF)c1cc[nH]c1.
What is the InChIKey of 2-fluoro-1-(1H-pyrrol-3-yl)ethanone?
The InChIKey is XQXABPPSBZTPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FNO/c7-3-6(9)5-1-2-8-4-5/h1-2,4,8H,3H2.
What are the key properties of 2-fluoro-1-(1H-pyrrol-3-yl)ethanone?
2-fluoro-1-(1H-pyrrol-3-yl)ethanone has a molecular weight of 127.12 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 88913574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).