N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide

C11H16F2N6 — CID 143920154

IUPACN'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide
SMILESN/C=N\N(N)C1CCN(c2c(F)cc(N)cc2F)C1
InChIInChI=1S/C11H16F2N6/c12-9-3-7(15)4-10(13)11(9)18-2-1-8(5-18)19(16)17-6-14/h3-4,6,8H,1-2,5,15-16H2,(H2,14,17)
InChIKeyXFZVHSLRUDTGSX-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.20
Rot. Bonds3

About N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide

N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide (PubChem CID 143920154) has the molecular formula C11H16F2N6 and a molecular weight of 270.29 g/mol. Its IUPAC name is N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide.

Molecular Properties

Compound NameN'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide
PubChem CID143920154
Molecular FormulaC11H16F2N6
Molecular Weight270.29 g/mol
Exact Mass270.14
IUPAC NameN'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide
SMILESN/C=N\N(N)C1CCN(c2c(F)cc(N)cc2F)C1
InChIInChI=1S/C11H16F2N6/c12-9-3-7(15)4-10(13)11(9)18-2-1-8(5-18)19(16)17-6-14/h3-4,6,8H,1-2,5,15-16H2,(H2,14,17)
InChIKeyXFZVHSLRUDTGSX-UHFFFAOYSA-N
XLogP0.20
TPSA96.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide?
The IUPAC name of N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide (CID 143920154) is N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide.
What is the SMILES notation for N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide?
The canonical SMILES for N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide is N/C=N\N(N)C1CCN(c2c(F)cc(N)cc2F)C1.
What is the InChIKey of N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide?
The InChIKey is XFZVHSLRUDTGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N6/c12-9-3-7(15)4-10(13)11(9)18-2-1-8(5-18)19(16)17-6-14/h3-4,6,8H,1-2,5,15-16H2,(H2,14,17).
What are the key properties of N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide?
N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide has a molecular weight of 270.29 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[1-(4-amino-2,6-difluorophenyl)pyrrolidin-3-yl]amino]methanimidamide is sourced from PubChem (CID 143920154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).