N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide

C13H14F3N5 — CID 142722371

IUPACN'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide
SMILESN/C(=N/C(N)=N/c1ccc(C(F)(F)F)cc1)N1CC=CC1
InChIInChI=1S/C13H14F3N5/c14-13(15,16)9-3-5-10(6-4-9)19-11(17)20-12(18)21-7-1-2-8-21/h1-6H,7-8H2,(H4,17,18,19,20)
InChIKeyKBXVWCHBOZVXHI-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.84
Rot. Bonds1

About N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide

N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide (PubChem CID 142722371) has the molecular formula C13H14F3N5 and a molecular weight of 297.28 g/mol. Its IUPAC name is N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide
PubChem CID142722371
Molecular FormulaC13H14F3N5
Molecular Weight297.28 g/mol
Exact Mass297.12
IUPAC NameN'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide
SMILESN/C(=N/C(N)=N/c1ccc(C(F)(F)F)cc1)N1CC=CC1
InChIInChI=1S/C13H14F3N5/c14-13(15,16)9-3-5-10(6-4-9)19-11(17)20-12(18)21-7-1-2-8-21/h1-6H,7-8H2,(H4,17,18,19,20)
InChIKeyKBXVWCHBOZVXHI-UHFFFAOYSA-N
XLogP1.84
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide?
The IUPAC name of N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide (CID 142722371) is N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide.
What is the SMILES notation for N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide?
The canonical SMILES for N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide is N/C(=N/C(N)=N/c1ccc(C(F)(F)F)cc1)N1CC=CC1.
What is the InChIKey of N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide?
The InChIKey is KBXVWCHBOZVXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5/c14-13(15,16)9-3-5-10(6-4-9)19-11(17)20-12(18)21-7-1-2-8-21/h1-6H,7-8H2,(H4,17,18,19,20).
What are the key properties of N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide?
N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide has a molecular weight of 297.28 g/mol, XLogP of 1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]-2,5-dihydropyrrole-1-carboximidamide is sourced from PubChem (CID 142722371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).