1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone

C14H10Cl2F3NO — CID 100594570

IUPAC1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(C(=O)C(F)(F)F)c(C)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H10Cl2F3NO/c1-7-5-10(13(21)14(17,18)19)8(2)20(7)12-4-3-9(15)6-11(12)16/h3-6H,1-2H3
InChIKeyZWAJMHNXBMZVCW-UHFFFAOYSA-N
MW336.14 g/mol
LogP5.15
Rot. Bonds2

About 1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone

1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 100594570) has the molecular formula C14H10Cl2F3NO and a molecular weight of 336.14 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone
PubChem CID100594570
Molecular FormulaC14H10Cl2F3NO
Molecular Weight336.14 g/mol
Exact Mass335.01
IUPAC Name1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(C(=O)C(F)(F)F)c(C)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H10Cl2F3NO/c1-7-5-10(13(21)14(17,18)19)8(2)20(7)12-4-3-9(15)6-11(12)16/h3-6H,1-2H3
InChIKeyZWAJMHNXBMZVCW-UHFFFAOYSA-N
XLogP5.15
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.14
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 2785417
1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethanone
CID 2757718
1-(2,4-dichlorophenyl)-2,5-dimethylpyrrole
CID 4771829
2-chloro-1-[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145773
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
CID 71654208
ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate
CID 3427193
1-[2-(2,5-dichlorophenyl)phenyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 69124480
2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)ethanone
CID 62961335
1-(4-chloro-2-hydroxyphenyl)-2,2,2-trifluoroethanone
CID 146015296
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone
CID 82495978
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone
CID 100594421
1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 64920064

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone (CID 100594570) is 1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone is Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZWAJMHNXBMZVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3NO/c1-7-5-10(13(21)14(17,18)19)8(2)20(7)12-4-3-9(15)6-11(12)16/h3-6H,1-2H3.
What are the key properties of 1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone?
1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 336.14 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 100594570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).