(2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine

C13H17F4N — CID 167033485

IUPAC(2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine
SMILESC=C(/C=C(F)\C(F)=C/C)[C@@H]1CC(F)(F)[C@@H](C)CN1
InChIInChI=1S/C13H17F4N/c1-4-10(14)11(15)5-8(2)12-6-13(16,17)9(3)7-18-12/h4-5,9,12,18H,2,6-7H2,1,3H3/b10-4+,11-5+/t9-,12-/m0/s1
InChIKeyAWAQAFRKOVFBPC-GSXPXCAKSA-N
MW263.28 g/mol
LogP3.90
Rot. Bonds3

About (2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine

(2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine (PubChem CID 167033485) has the molecular formula C13H17F4N and a molecular weight of 263.28 g/mol. Its IUPAC name is (2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine.

Molecular Properties

Compound Name(2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine
PubChem CID167033485
Molecular FormulaC13H17F4N
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name(2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine
SMILESC=C(/C=C(F)\C(F)=C/C)[C@@H]1CC(F)(F)[C@@H](C)CN1
InChIInChI=1S/C13H17F4N/c1-4-10(14)11(15)5-8(2)12-6-13(16,17)9(3)7-18-12/h4-5,9,12,18H,2,6-7H2,1,3H3/b10-4+,11-5+/t9-,12-/m0/s1
InChIKeyAWAQAFRKOVFBPC-GSXPXCAKSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine?
The IUPAC name of (2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine (CID 167033485) is (2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine.
What is the SMILES notation for (2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine?
The canonical SMILES for (2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine is C=C(/C=C(F)\C(F)=C/C)[C@@H]1CC(F)(F)[C@@H](C)CN1.
What is the InChIKey of (2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine?
The InChIKey is AWAQAFRKOVFBPC-GSXPXCAKSA-N. The full InChI is InChI=1S/C13H17F4N/c1-4-10(14)11(15)5-8(2)12-6-13(16,17)9(3)7-18-12/h4-5,9,12,18H,2,6-7H2,1,3H3/b10-4+,11-5+/t9-,12-/m0/s1.
What are the key properties of (2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine?
(2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine has a molecular weight of 263.28 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine is sourced from PubChem (CID 167033485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).