4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine

C13H19F2NO — CID 143792353

IUPAC4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine
SMILESC=C(F)/C=C(F)\C=C(/C)C1(OC)CCNCC1
InChIInChI=1S/C13H19F2NO/c1-10(8-12(15)9-11(2)14)13(17-3)4-6-16-7-5-13/h8-9,16H,2,4-7H2,1,3H3/b10-8+,12-9+
InChIKeySKTRVOCZBPBXSK-AXDLQRQNSA-N
MW243.30 g/mol
LogP3.04
Rot. Bonds4

About 4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine

4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine (PubChem CID 143792353) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine.

Molecular Properties

Compound Name4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine
PubChem CID143792353
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine
SMILESC=C(F)/C=C(F)\C=C(/C)C1(OC)CCNCC1
InChIInChI=1S/C13H19F2NO/c1-10(8-12(15)9-11(2)14)13(17-3)4-6-16-7-5-13/h8-9,16H,2,4-7H2,1,3H3/b10-8+,12-9+
InChIKeySKTRVOCZBPBXSK-AXDLQRQNSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine?
The IUPAC name of 4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine (CID 143792353) is 4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine.
What is the SMILES notation for 4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine?
The canonical SMILES for 4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine is C=C(F)/C=C(F)\C=C(/C)C1(OC)CCNCC1.
What is the InChIKey of 4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine?
The InChIKey is SKTRVOCZBPBXSK-AXDLQRQNSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-10(8-12(15)9-11(2)14)13(17-3)4-6-16-7-5-13/h8-9,16H,2,4-7H2,1,3H3/b10-8+,12-9+.
What are the key properties of 4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine?
4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine has a molecular weight of 243.30 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-4,6-difluorohepta-2,4,6-trien-2-yl]-4-methoxypiperidine is sourced from PubChem (CID 143792353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).