2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone

C6H3Cl3FNO — CID 10878976

IUPAC2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone
SMILESO=C(c1ccc(F)[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3Cl3FNO/c7-6(8,9)5(12)3-1-2-4(10)11-3/h1-2,11H
InChIKeyPPUAOBUTZBIDQR-UHFFFAOYSA-N
MW230.45 g/mol
LogP2.71
Rot. Bonds1

About 2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone

2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone (PubChem CID 10878976) has the molecular formula C6H3Cl3FNO and a molecular weight of 230.45 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone
PubChem CID10878976
Molecular FormulaC6H3Cl3FNO
Molecular Weight230.45 g/mol
Exact Mass228.93
IUPAC Name2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone
SMILESO=C(c1ccc(F)[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3Cl3FNO/c7-6(8,9)5(12)3-1-2-4(10)11-3/h1-2,11H
InChIKeyPPUAOBUTZBIDQR-UHFFFAOYSA-N
XLogP2.71
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone (CID 10878976) is 2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone is O=C(c1ccc(F)[nH]1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone?
The InChIKey is PPUAOBUTZBIDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl3FNO/c7-6(8,9)5(12)3-1-2-4(10)11-3/h1-2,11H.
What are the key properties of 2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone?
2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone has a molecular weight of 230.45 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 10878976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).