4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine

C12H19F2NS — CID 145127435

IUPAC4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine
SMILESC=C(/C=C(\C)F)SC(C)(F)C1CCNCC1
InChIInChI=1S/C12H19F2NS/c1-9(13)8-10(2)16-12(3,14)11-4-6-15-7-5-11/h8,11,15H,2,4-7H2,1,3H3/b9-8+
InChIKeyLKUYWOPWSWKJPM-CMDGGOBGSA-N
MW247.35 g/mol
LogP3.79
Rot. Bonds4

About 4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine

4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine (PubChem CID 145127435) has the molecular formula C12H19F2NS and a molecular weight of 247.35 g/mol. Its IUPAC name is 4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine.

Molecular Properties

Compound Name4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine
PubChem CID145127435
Molecular FormulaC12H19F2NS
Molecular Weight247.35 g/mol
Exact Mass247.12
IUPAC Name4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine
SMILESC=C(/C=C(\C)F)SC(C)(F)C1CCNCC1
InChIInChI=1S/C12H19F2NS/c1-9(13)8-10(2)16-12(3,14)11-4-6-15-7-5-11/h8,11,15H,2,4-7H2,1,3H3/b9-8+
InChIKeyLKUYWOPWSWKJPM-CMDGGOBGSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine
CID 142021682
ethane;4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine
CID 145127434
4-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfanylethyl]piperidine
CID 142021683

Frequently Asked Questions

What is the IUPAC name of 4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine?
The IUPAC name of 4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine (CID 145127435) is 4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine.
What is the SMILES notation for 4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine?
The canonical SMILES for 4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine is C=C(/C=C(\C)F)SC(C)(F)C1CCNCC1.
What is the InChIKey of 4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine?
The InChIKey is LKUYWOPWSWKJPM-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H19F2NS/c1-9(13)8-10(2)16-12(3,14)11-4-6-15-7-5-11/h8,11,15H,2,4-7H2,1,3H3/b9-8+.
What are the key properties of 4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine?
4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine has a molecular weight of 247.35 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluoro-1-[(3E)-4-fluoropenta-1,3-dien-2-yl]sulfanylethyl]piperidine is sourced from PubChem (CID 145127435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).