3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine

C13H13FN4 — CID 143811731

IUPAC3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine
SMILES[H]/N=C/c1c(NC)cccc1Nc1ccc(F)nc1
InChIInChI=1S/C13H13FN4/c1-16-11-3-2-4-12(10(11)7-15)18-9-5-6-13(14)17-8-9/h2-8,15-16,18H,1H3/b15-7+
InChIKeyOOBGTHCVOOCCSQ-VIZOYTHASA-N
MW244.27 g/mol
LogP3.00
Rot. Bonds4

About 3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine

3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine (PubChem CID 143811731) has the molecular formula C13H13FN4 and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine
PubChem CID143811731
Molecular FormulaC13H13FN4
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Name3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine
SMILES[H]/N=C/c1c(NC)cccc1Nc1ccc(F)nc1
InChIInChI=1S/C13H13FN4/c1-16-11-3-2-4-12(10(11)7-15)18-9-5-6-13(14)17-8-9/h2-8,15-16,18H,1H3/b15-7+
InChIKeyOOBGTHCVOOCCSQ-VIZOYTHASA-N
XLogP3.00
TPSA60.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine (CID 143811731) is 3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine is [H]/N=C/c1c(NC)cccc1Nc1ccc(F)nc1.
What is the InChIKey of 3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine?
The InChIKey is OOBGTHCVOOCCSQ-VIZOYTHASA-N. The full InChI is InChI=1S/C13H13FN4/c1-16-11-3-2-4-12(10(11)7-15)18-9-5-6-13(14)17-8-9/h2-8,15-16,18H,1H3/b15-7+.
What are the key properties of 3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine?
3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine has a molecular weight of 244.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-fluoro-3-pyridinyl)-2-methanimidoyl-1-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 143811731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).