(1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine

C11H16FIN2O — CID 134406460

IUPAC(1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine
SMILESC=C/C(=C\C=C(/N)I)O[C@H]1CCNC[C@H]1F
InChIInChI=1S/C11H16FIN2O/c1-2-8(3-4-11(13)14)16-10-5-6-15-7-9(10)12/h2-4,9-10,15H,1,5-7,14H2/b8-3+,11-4-/t9-,10+/m1/s1
InChIKeyHDXISQPTHWUIIQ-QCBQFRTGSA-N
MW338.16 g/mol
LogP2.01
Rot. Bonds4

About (1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine

(1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine (PubChem CID 134406460) has the molecular formula C11H16FIN2O and a molecular weight of 338.16 g/mol. Its IUPAC name is (1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine
PubChem CID134406460
Molecular FormulaC11H16FIN2O
Molecular Weight338.16 g/mol
Exact Mass338.03
IUPAC Name(1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine
SMILESC=C/C(=C\C=C(/N)I)O[C@H]1CCNC[C@H]1F
InChIInChI=1S/C11H16FIN2O/c1-2-8(3-4-11(13)14)16-10-5-6-15-7-9(10)12/h2-4,9-10,15H,1,5-7,14H2/b8-3+,11-4-/t9-,10+/m1/s1
InChIKeyHDXISQPTHWUIIQ-QCBQFRTGSA-N
XLogP2.01
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine (CID 134406460) is (1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine is C=C/C(=C\C=C(/N)I)O[C@H]1CCNC[C@H]1F.
What is the InChIKey of (1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine?
The InChIKey is HDXISQPTHWUIIQ-QCBQFRTGSA-N. The full InChI is InChI=1S/C11H16FIN2O/c1-2-8(3-4-11(13)14)16-10-5-6-15-7-9(10)12/h2-4,9-10,15H,1,5-7,14H2/b8-3+,11-4-/t9-,10+/m1/s1.
What are the key properties of (1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine?
(1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine has a molecular weight of 338.16 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-iodohexa-1,3,5-trien-1-amine is sourced from PubChem (CID 134406460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).