1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole

C13H11ClF3N — CID 781826

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H11ClF3N/c1-8-3-4-9(2)18(8)12-7-10(13(15,16)17)5-6-11(12)14/h3-7H,1-2H3
InChIKeyPKHNVROGZAYKGL-UHFFFAOYSA-N
MW273.69 g/mol
LogP4.77
Rot. Bonds1

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole

1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole (PubChem CID 781826) has the molecular formula C13H11ClF3N and a molecular weight of 273.69 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole
PubChem CID781826
Molecular FormulaC13H11ClF3N
Molecular Weight273.69 g/mol
Exact Mass273.05
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1-c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H11ClF3N/c1-8-3-4-9(2)18(8)12-7-10(13(15,16)17)5-6-11(12)14/h3-7H,1-2H3
InChIKeyPKHNVROGZAYKGL-UHFFFAOYSA-N
XLogP4.77
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-((2-chlorophenyl)methyl)-2,5-dimethyl-1H-pyrrole
CID 2442320
2,5-Dimethyl-1-(3-trifluoromethyl-phenyl)-1H-pyrrole
CID 2478579
2,5-Dimethyl-1-(4-(trifluoromethyl)phenyl)-1H-pyrrole
CID 2737125
1-(4-Chlorophenyl)-2-phenyl-5-methylpyrrole
CID 456922
2,5-dimethyl-1-(3-methylphenyl)-1H-pyrrole
CID 1281189
1-(4-Fluorophenyl)-2-(4-chlorophenyl)-5-methylpyrrole
CID 456920
1H-Pyrrole-3-methanamine, 1-(2,4-dichlorophenyl)-N,N,2,5-tetramethyl-
CID 456968
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrrole
CID 15993162
1,2-Bis(4-chlorophenyl)-5-methylpyrrole
CID 456917
1-(2,4-Dichlorophenyl)-2-(4-chlorophenyl)-5-methylpyrrole
CID 456918
2-(4-Chlorophenyl)-5-methyl-1-phenylpyrrole
CID 456919
2-(4-Chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindole
CID 102479797

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole (CID 781826) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole is Cc1ccc(C)n1-c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole?
The InChIKey is PKHNVROGZAYKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N/c1-8-3-4-9(2)18(8)12-7-10(13(15,16)17)5-6-11(12)14/h3-7H,1-2H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole?
1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole has a molecular weight of 273.69 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole is sourced from PubChem (CID 781826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).