1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole

C13H11Cl2F2NO — CID 171848872

IUPAC1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1cc(Cl)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H11Cl2F2NO/c1-7-3-4-8(2)18(7)9-5-10(14)12(11(15)6-9)19-13(16)17/h3-6,13H,1-2H3
InChIKeyOJIGOABTJMQPCC-UHFFFAOYSA-N
MW306.14 g/mol
LogP5.00
Rot. Bonds3

About 1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole

1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole (PubChem CID 171848872) has the molecular formula C13H11Cl2F2NO and a molecular weight of 306.14 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole
PubChem CID171848872
Molecular FormulaC13H11Cl2F2NO
Molecular Weight306.14 g/mol
Exact Mass305.02
IUPAC Name1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1cc(Cl)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H11Cl2F2NO/c1-7-3-4-8(2)18(7)9-5-10(14)12(11(15)6-9)19-13(16)17/h3-6,13H,1-2H3
InChIKeyOJIGOABTJMQPCC-UHFFFAOYSA-N
XLogP5.00
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.14
LogP ≤ 55.00
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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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole?
The IUPAC name of 1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole (CID 171848872) is 1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole.
What is the SMILES notation for 1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole?
The canonical SMILES for 1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1cc(Cl)c(OC(F)F)c(Cl)c1.
What is the InChIKey of 1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole?
The InChIKey is OJIGOABTJMQPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F2NO/c1-7-3-4-8(2)18(7)9-5-10(14)12(11(15)6-9)19-13(16)17/h3-6,13H,1-2H3.
What are the key properties of 1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole?
1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole has a molecular weight of 306.14 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrole is sourced from PubChem (CID 171848872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).