(2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine

C13H21FN2O — CID 143599149

IUPAC(2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine
SMILESC=C(OCC1CCNCC1)/C(F)=C\C(N)=C/C
InChIInChI=1S/C13H21FN2O/c1-3-12(15)8-13(14)10(2)17-9-11-4-6-16-7-5-11/h3,8,11,16H,2,4-7,9,15H2,1H3/b12-3+,13-8+
InChIKeyIRLKALVRVDRGHG-QDZFJBQASA-N
MW240.32 g/mol
LogP2.23
Rot. Bonds5

About (2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine

(2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine (PubChem CID 143599149) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is (2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine
PubChem CID143599149
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name(2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine
SMILESC=C(OCC1CCNCC1)/C(F)=C\C(N)=C/C
InChIInChI=1S/C13H21FN2O/c1-3-12(15)8-13(14)10(2)17-9-11-4-6-16-7-5-11/h3,8,11,16H,2,4-7,9,15H2,1H3/b12-3+,13-8+
InChIKeyIRLKALVRVDRGHG-QDZFJBQASA-N
XLogP2.23
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine (CID 143599149) is (2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine is C=C(OCC1CCNCC1)/C(F)=C\C(N)=C/C.
What is the InChIKey of (2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine?
The InChIKey is IRLKALVRVDRGHG-QDZFJBQASA-N. The full InChI is InChI=1S/C13H21FN2O/c1-3-12(15)8-13(14)10(2)17-9-11-4-6-16-7-5-11/h3,8,11,16H,2,4-7,9,15H2,1H3/b12-3+,13-8+.
What are the key properties of (2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine?
(2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine has a molecular weight of 240.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-fluoro-6-(piperidin-4-ylmethoxy)hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 143599149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).