2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine

C12H11F3N4 — CID 71549273

IUPAC2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1ccc[nH]1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H11F3N4/c13-12(14,15)8-4-1-2-5-9(8)18-11(16)19-10-6-3-7-17-10/h1-7,17H,(H3,16,18,19)
InChIKeyJXHTXWBEHLLOPH-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.09
Rot. Bonds2

About 2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine

2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine (PubChem CID 71549273) has the molecular formula C12H11F3N4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
PubChem CID71549273
Molecular FormulaC12H11F3N4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine
SMILESN/C(=N\c1ccc[nH]1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H11F3N4/c13-12(14,15)8-4-1-2-5-9(8)18-11(16)19-10-6-3-7-17-10/h1-7,17H,(H3,16,18,19)
InChIKeyJXHTXWBEHLLOPH-UHFFFAOYSA-N
XLogP3.09
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine (CID 71549273) is 2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine is N/C(=N\c1ccc[nH]1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine?
The InChIKey is JXHTXWBEHLLOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4/c13-12(14,15)8-4-1-2-5-9(8)18-11(16)19-10-6-3-7-17-10/h1-7,17H,(H3,16,18,19).
What are the key properties of 2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine?
2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine has a molecular weight of 268.24 g/mol, XLogP of 3.09, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-2-yl)-1-[2-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 71549273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).