3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine

C16H27FN4 — CID 10803757

IUPAC3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine
SMILESCCN(c1nc(F)ccc1NC(C)(C)C)C1CCNCC1
InChIInChI=1S/C16H27FN4/c1-5-21(12-8-10-18-11-9-12)15-13(20-16(2,3)4)6-7-14(17)19-15/h6-7,12,18,20H,5,8-11H2,1-4H3
InChIKeyYKPXGZPIRXGEHT-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.01
Rot. Bonds4

About 3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine

3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine (PubChem CID 10803757) has the molecular formula C16H27FN4 and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine
PubChem CID10803757
Molecular FormulaC16H27FN4
Molecular Weight294.42 g/mol
Exact Mass294.22
IUPAC Name3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine
SMILESCCN(c1nc(F)ccc1NC(C)(C)C)C1CCNCC1
InChIInChI=1S/C16H27FN4/c1-5-21(12-8-10-18-11-9-12)15-13(20-16(2,3)4)6-7-14(17)19-15/h6-7,12,18,20H,5,8-11H2,1-4H3
InChIKeyYKPXGZPIRXGEHT-UHFFFAOYSA-N
XLogP3.01
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine?
The IUPAC name of 3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine (CID 10803757) is 3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine.
What is the SMILES notation for 3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine?
The canonical SMILES for 3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine is CCN(c1nc(F)ccc1NC(C)(C)C)C1CCNCC1.
What is the InChIKey of 3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine?
The InChIKey is YKPXGZPIRXGEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4/c1-5-21(12-8-10-18-11-9-12)15-13(20-16(2,3)4)6-7-14(17)19-15/h6-7,12,18,20H,5,8-11H2,1-4H3.
What are the key properties of 3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine?
3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine has a molecular weight of 294.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-tert-butyl-2-N-ethyl-6-fluoro-2-N-piperidin-4-ylpyridine-2,3-diamine is sourced from PubChem (CID 10803757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).