N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide

C12H17F2N5 — CID 163679215

IUPACN'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESNC(=N/C(N)=N\C1=C(F)C=CCC1F)N1CCCC1
InChIInChI=1S/C12H17F2N5/c13-8-4-3-5-9(14)10(8)17-11(15)18-12(16)19-6-1-2-7-19/h3-4,9H,1-2,5-7H2,(H4,15,16,17,18)
InChIKeyJJJUMOMNJSTKKB-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.19
Rot. Bonds1

About N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide

N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide (PubChem CID 163679215) has the molecular formula C12H17F2N5 and a molecular weight of 269.30 g/mol. Its IUPAC name is N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide
PubChem CID163679215
Molecular FormulaC12H17F2N5
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC NameN'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide
SMILESNC(=N/C(N)=N\C1=C(F)C=CCC1F)N1CCCC1
InChIInChI=1S/C12H17F2N5/c13-8-4-3-5-9(14)10(8)17-11(15)18-12(16)19-6-1-2-7-19/h3-4,9H,1-2,5-7H2,(H4,15,16,17,18)
InChIKeyJJJUMOMNJSTKKB-UHFFFAOYSA-N
XLogP1.19
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.19
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide (CID 163679215) is N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide is NC(=N/C(N)=N\C1=C(F)C=CCC1F)N1CCCC1.
What is the InChIKey of N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide?
The InChIKey is JJJUMOMNJSTKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N5/c13-8-4-3-5-9(14)10(8)17-11(15)18-12(16)19-6-1-2-7-19/h3-4,9H,1-2,5-7H2,(H4,15,16,17,18).
What are the key properties of N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide?
N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide has a molecular weight of 269.30 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-(2,6-difluorocyclohexa-1,3-dien-1-yl)carbamimidoyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 163679215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).