2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine

C13H20FN3O — CID 107258883

IUPAC2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine
SMILESCOc1cc(NC2CCCN(C)C2)c(F)cc1N
InChIInChI=1S/C13H20FN3O/c1-17-5-3-4-9(8-17)16-12-7-13(18-2)11(15)6-10(12)14/h6-7,9,16H,3-5,8,15H2,1-2H3
InChIKeyCBMFRQBPDIBYCL-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.92
Rot. Bonds3

About 2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine

2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine (PubChem CID 107258883) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine
PubChem CID107258883
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine
SMILESCOc1cc(NC2CCCN(C)C2)c(F)cc1N
InChIInChI=1S/C13H20FN3O/c1-17-5-3-4-9(8-17)16-12-7-13(18-2)11(15)6-10(12)14/h6-7,9,16H,3-5,8,15H2,1-2H3
InChIKeyCBMFRQBPDIBYCL-UHFFFAOYSA-N
XLogP1.92
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine?
The IUPAC name of 2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine (CID 107258883) is 2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine?
The canonical SMILES for 2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine is COc1cc(NC2CCCN(C)C2)c(F)cc1N.
What is the InChIKey of 2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine?
The InChIKey is CBMFRQBPDIBYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-17-5-3-4-9(8-17)16-12-7-13(18-2)11(15)6-10(12)14/h6-7,9,16H,3-5,8,15H2,1-2H3.
What are the key properties of 2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine?
2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine has a molecular weight of 253.32 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-1-N-(1-methylpiperidin-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 107258883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).