2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone

C13H6Cl4FNO2 — CID 2766545

IUPAC2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone
SMILESO=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C13H6Cl4FNO2/c14-9-4-7(18)1-2-8(9)11(20)6-3-10(19-5-6)12(21)13(15,16)17/h1-5,19H
InChIKeyTVEMCWDCOUVOPM-UHFFFAOYSA-N
MW369.01 g/mol
LogP4.59
Rot. Bonds3

About 2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone

2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone (PubChem CID 2766545) has the molecular formula C13H6Cl4FNO2 and a molecular weight of 369.01 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone
PubChem CID2766545
Molecular FormulaC13H6Cl4FNO2
Molecular Weight369.01 g/mol
Exact Mass366.91
IUPAC Name2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone
SMILESO=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C13H6Cl4FNO2/c14-9-4-7(18)1-2-8(9)11(20)6-3-10(19-5-6)12(21)13(15,16)17/h1-5,19H
InChIKeyTVEMCWDCOUVOPM-UHFFFAOYSA-N
XLogP4.59
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.01
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone (CID 2766545) is 2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone is O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(F)cc1Cl.
What is the InChIKey of 2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone?
The InChIKey is TVEMCWDCOUVOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl4FNO2/c14-9-4-7(18)1-2-8(9)11(20)6-3-10(19-5-6)12(21)13(15,16)17/h1-5,19H.
What are the key properties of 2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone?
2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone has a molecular weight of 369.01 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[4-(2-chloro-4-fluorobenzoyl)-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 2766545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).