N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide

C14H14ClF2N5O — CID 134447642

IUPACN'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide
SMILESN/C=N\N(N)Cc1cnc(OC(F)F)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C14H14ClF2N5O/c15-11-3-1-2-10(5-11)12-4-9(7-22(19)21-8-18)6-20-13(12)23-14(16)17/h1-6,8,14H,7,19H2,(H2,18,21)
InChIKeyJPEMNHVJLICXAK-UHFFFAOYSA-N
MW341.75 g/mol
LogP2.58
Rot. Bonds6

About N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide

N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide (PubChem CID 134447642) has the molecular formula C14H14ClF2N5O and a molecular weight of 341.75 g/mol. Its IUPAC name is N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide.

Molecular Properties

Compound NameN'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide
PubChem CID134447642
Molecular FormulaC14H14ClF2N5O
Molecular Weight341.75 g/mol
Exact Mass341.09
IUPAC NameN'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide
SMILESN/C=N\N(N)Cc1cnc(OC(F)F)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C14H14ClF2N5O/c15-11-3-1-2-10(5-11)12-4-9(7-22(19)21-8-18)6-20-13(12)23-14(16)17/h1-6,8,14H,7,19H2,(H2,18,21)
InChIKeyJPEMNHVJLICXAK-UHFFFAOYSA-N
XLogP2.58
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide?
The IUPAC name of N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide (CID 134447642) is N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide.
What is the SMILES notation for N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide?
The canonical SMILES for N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide is N/C=N\N(N)Cc1cnc(OC(F)F)c(-c2cccc(Cl)c2)c1.
What is the InChIKey of N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide?
The InChIKey is JPEMNHVJLICXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N5O/c15-11-3-1-2-10(5-11)12-4-9(7-22(19)21-8-18)6-20-13(12)23-14(16)17/h1-6,8,14H,7,19H2,(H2,18,21).
What are the key properties of N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide?
N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide has a molecular weight of 341.75 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[[5-(3-chlorophenyl)-6-(difluoromethoxy)-3-pyridinyl]methyl]amino]methanimidamide is sourced from PubChem (CID 134447642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).