2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C15H14ClF2NO — CID 103586829

IUPAC2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(F)c(-n2c(C)cc(C(=O)CCl)c2C)cc1F
InChIInChI=1S/C15H14ClF2NO/c1-8-4-13(18)14(6-12(8)17)19-9(2)5-11(10(19)3)15(20)7-16/h4-6H,7H2,1-3H3
InChIKeyDTZSBCLEJIJBEP-UHFFFAOYSA-N
MW297.73 g/mol
LogP4.10
Rot. Bonds3

About 2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 103586829) has the molecular formula C15H14ClF2NO and a molecular weight of 297.73 g/mol. Its IUPAC name is 2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID103586829
Molecular FormulaC15H14ClF2NO
Molecular Weight297.73 g/mol
Exact Mass297.07
IUPAC Name2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(F)c(-n2c(C)cc(C(=O)CCl)c2C)cc1F
InChIInChI=1S/C15H14ClF2NO/c1-8-4-13(18)14(6-12(8)17)19-9(2)5-11(10(19)3)15(20)7-16/h4-6H,7H2,1-3H3
InChIKeyDTZSBCLEJIJBEP-UHFFFAOYSA-N
XLogP4.10
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.73
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 43145731
2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 114257777
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 23008552
2-chloro-1-[2,5-dimethyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrol-3-yl]ethanone
CID 107649014
1-[1-(2-bromo-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 107809547
2-chloro-1-[1-(1H-imidazol-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 63563181
2-chloro-1-(2,5-dimethyl-1-pyrazin-2-ylpyrrol-3-yl)ethanone
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2-chloro-1-[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]ethanone
CID 43328519
2-chloro-1-[2,5-dimethyl-1-(3-methylpentan-3-yl)pyrrol-3-yl]ethanone
CID 106330600
1-(4-bromo-2-fluoro-5-methylphenyl)-2-chloroethanone
CID 131292332
1-(4-amino-5-fluoro-2-methylphenyl)-2-chloroethanone
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 103586829) is 2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(F)c(-n2c(C)cc(C(=O)CCl)c2C)cc1F.
What is the InChIKey of 2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is DTZSBCLEJIJBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2NO/c1-8-4-13(18)14(6-12(8)17)19-9(2)5-11(10(19)3)15(20)7-16/h4-6H,7H2,1-3H3.
What are the key properties of 2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 297.73 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 103586829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).