4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine

C13H21F2NO — CID 138516487

IUPAC4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine
SMILESC=C(F)/C=C(\CC)COCC1(F)CCNCC1
InChIInChI=1S/C13H21F2NO/c1-3-12(8-11(2)14)9-17-10-13(15)4-6-16-7-5-13/h8,16H,2-7,9-10H2,1H3/b12-8+
InChIKeyYMDFMICWGCWNIW-XYOKQWHBSA-N
MW245.31 g/mol
LogP2.91
Rot. Bonds6

About 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine

4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine (PubChem CID 138516487) has the molecular formula C13H21F2NO and a molecular weight of 245.31 g/mol. Its IUPAC name is 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine.

Molecular Properties

Compound Name4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine
PubChem CID138516487
Molecular FormulaC13H21F2NO
Molecular Weight245.31 g/mol
Exact Mass245.16
IUPAC Name4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine
SMILESC=C(F)/C=C(\CC)COCC1(F)CCNCC1
InChIInChI=1S/C13H21F2NO/c1-3-12(8-11(2)14)9-17-10-13(15)4-6-16-7-5-13/h8,16H,2-7,9-10H2,1H3/b12-8+
InChIKeyYMDFMICWGCWNIW-XYOKQWHBSA-N
XLogP2.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.91
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)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine?
The IUPAC name of 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine (CID 138516487) is 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine.
What is the SMILES notation for 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine?
The canonical SMILES for 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine is C=C(F)/C=C(\CC)COCC1(F)CCNCC1.
What is the InChIKey of 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine?
The InChIKey is YMDFMICWGCWNIW-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H21F2NO/c1-3-12(8-11(2)14)9-17-10-13(15)4-6-16-7-5-13/h8,16H,2-7,9-10H2,1H3/b12-8+.
What are the key properties of 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine?
4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine has a molecular weight of 245.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-2-ethyl-4-fluoropenta-2,4-dienoxy]methyl]-4-fluoropiperidine is sourced from PubChem (CID 138516487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).