2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline

C12H13FN2 — CID 81312484

IUPAC2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline
SMILESCc1ccc(C)n1-c1c(N)cccc1F
InChIInChI=1S/C12H13FN2/c1-8-6-7-9(2)15(8)12-10(13)4-3-5-11(12)14/h3-7H,14H2,1-2H3
InChIKeyWQMSLNMNBCOUJU-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.82
Rot. Bonds1

About 2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline

2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline (PubChem CID 81312484) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline
PubChem CID81312484
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline
SMILESCc1ccc(C)n1-c1c(N)cccc1F
InChIInChI=1S/C12H13FN2/c1-8-6-7-9(2)15(8)12-10(13)4-3-5-11(12)14/h3-7H,14H2,1-2H3
InChIKeyWQMSLNMNBCOUJU-UHFFFAOYSA-N
XLogP2.82
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline (CID 81312484) is 2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline is Cc1ccc(C)n1-c1c(N)cccc1F.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline?
The InChIKey is WQMSLNMNBCOUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c1-8-6-7-9(2)15(8)12-10(13)4-3-5-11(12)14/h3-7H,14H2,1-2H3.
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline?
2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline has a molecular weight of 204.25 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-3-fluoroaniline is sourced from PubChem (CID 81312484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).