1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole

C13H10ClF4NO — CID 166538215

IUPAC1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(OC(F)(F)F)c(Cl)c1F
InChIInChI=1S/C13H10ClF4NO/c1-7-3-4-8(2)19(7)9-5-6-10(11(14)12(9)15)20-13(16,17)18/h3-6H,1-2H3
InChIKeyUCSZJCQWPCGPQZ-UHFFFAOYSA-N
MW307.67 g/mol
LogP4.79
Rot. Bonds2

About 1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole

1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole (PubChem CID 166538215) has the molecular formula C13H10ClF4NO and a molecular weight of 307.67 g/mol. Its IUPAC name is 1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole
PubChem CID166538215
Molecular FormulaC13H10ClF4NO
Molecular Weight307.67 g/mol
Exact Mass307.04
IUPAC Name1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1ccc(OC(F)(F)F)c(Cl)c1F
InChIInChI=1S/C13H10ClF4NO/c1-7-3-4-8(2)19(7)9-5-6-10(11(14)12(9)15)20-13(16,17)18/h3-6H,1-2H3
InChIKeyUCSZJCQWPCGPQZ-UHFFFAOYSA-N
XLogP4.79
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.67
LogP ≤ 54.79
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-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole?
The IUPAC name of 1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole (CID 166538215) is 1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole.
What is the SMILES notation for 1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole?
The canonical SMILES for 1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1ccc(OC(F)(F)F)c(Cl)c1F.
What is the InChIKey of 1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole?
The InChIKey is UCSZJCQWPCGPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF4NO/c1-7-3-4-8(2)19(7)9-5-6-10(11(14)12(9)15)20-13(16,17)18/h3-6H,1-2H3.
What are the key properties of 1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole?
1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole has a molecular weight of 307.67 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-fluoro-4-(trifluoromethoxy)phenyl]-2,5-dimethylpyrrole is sourced from PubChem (CID 166538215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).