1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole

C13H11ClF3NO — CID 166538147

IUPAC1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(OC(F)F)c(Cl)c1F
InChIInChI=1S/C13H11ClF3NO/c1-7-3-4-8(2)18(7)9-5-6-10(19-13(16)17)11(14)12(9)15/h3-6,13H,1-2H3
InChIKeyYFZCSKMTJKJIBG-UHFFFAOYSA-N
MW289.68 g/mol
LogP4.49
Rot. Bonds3

About 1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole

1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole (PubChem CID 166538147) has the molecular formula C13H11ClF3NO and a molecular weight of 289.68 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole
PubChem CID166538147
Molecular FormulaC13H11ClF3NO
Molecular Weight289.68 g/mol
Exact Mass289.05
IUPAC Name1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(OC(F)F)c(Cl)c1F
InChIInChI=1S/C13H11ClF3NO/c1-7-3-4-8(2)18(7)9-5-6-10(19-13(16)17)11(14)12(9)15/h3-6,13H,1-2H3
InChIKeyYFZCSKMTJKJIBG-UHFFFAOYSA-N
XLogP4.49
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 54.49
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-(3-chloro-2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole
CID 166540311
1-[4-[bromo(difluoro)methoxy]-3-chloro-2-fluorophenyl]-2,5-dimethylpyrrole
CID 166538227
1,3-dichloro-4-(difluoromethoxy)-2-methylsulfanylbenzene
CID 119005607
1-[2-chloro-3-(difluoromethoxy)-6-methylphenyl]ethanone
CID 171006385
2,3-dichloro-1-(chloromethyl)-4-(difluoromethoxy)benzene
CID 118849305
1,4-bis(difluoromethoxy)-2-methylbenzene
CID 71140593
1-(difluoromethoxy)-4-fluoro-2-methylbenzene
CID 46311597
[5-chloro-2-(difluoromethoxy)phenyl]boronic acid
CID 75485810
1,2-dichloro-3-(difluoromethoxy)-5-methylbenzene
CID 130785589
ethyl 2-[2-chloro-3-(difluoromethoxy)phenyl]acetate
CID 171028407
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
2,5-dichloro-1-(difluoromethoxy)-3-methylsulfanylbenzene
CID 119005912

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole (CID 166538147) is 1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1ccc(OC(F)F)c(Cl)c1F.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole?
The InChIKey is YFZCSKMTJKJIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO/c1-7-3-4-8(2)18(7)9-5-6-10(19-13(16)17)11(14)12(9)15/h3-6,13H,1-2H3.
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole?
1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole has a molecular weight of 289.68 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(difluoromethoxy)-2-fluorophenyl]-2,5-dimethylpyrrole is sourced from PubChem (CID 166538147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).