2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole

C12H10F3N — CID 55211317

IUPAC2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole
SMILESCc1ccc(C)n1-c1cc(F)cc(F)c1F
InChIInChI=1S/C12H10F3N/c1-7-3-4-8(2)16(7)11-6-9(13)5-10(14)12(11)15/h3-6H,1-2H3
InChIKeyJMMCNXXQSMPXMX-UHFFFAOYSA-N
MW225.21 g/mol
LogP3.51
Rot. Bonds1

About 2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole

2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole (PubChem CID 55211317) has the molecular formula C12H10F3N and a molecular weight of 225.21 g/mol. Its IUPAC name is 2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole
PubChem CID55211317
Molecular FormulaC12H10F3N
Molecular Weight225.21 g/mol
Exact Mass225.08
IUPAC Name2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole
SMILESCc1ccc(C)n1-c1cc(F)cc(F)c1F
InChIInChI=1S/C12H10F3N/c1-7-3-4-8(2)16(7)11-6-9(13)5-10(14)12(11)15/h3-6H,1-2H3
InChIKeyJMMCNXXQSMPXMX-UHFFFAOYSA-N
XLogP3.51
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole?
The IUPAC name of 2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole (CID 55211317) is 2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole.
What is the SMILES notation for 2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole?
The canonical SMILES for 2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole is Cc1ccc(C)n1-c1cc(F)cc(F)c1F.
What is the InChIKey of 2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole?
The InChIKey is JMMCNXXQSMPXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N/c1-7-3-4-8(2)16(7)11-6-9(13)5-10(14)12(11)15/h3-6H,1-2H3.
What are the key properties of 2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole?
2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole has a molecular weight of 225.21 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(2,3,5-trifluorophenyl)pyrrole is sourced from PubChem (CID 55211317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).