(2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine

C12H16ClF2N — CID 175629680

IUPAC(2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine
SMILESC=C(/C=C(F)\C(F)=C(/C)Cl)[C@@H]1CCCCN1
InChIInChI=1S/C12H16ClF2N/c1-8(11-5-3-4-6-16-11)7-10(14)12(15)9(2)13/h7,11,16H,1,3-6H2,2H3/b10-7+,12-9-/t11-/m0/s1
InChIKeyXABKJCUHBYAHEI-IKMUYMICSA-N
MW247.72 g/mol
LogP3.98
Rot. Bonds3

About (2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine

(2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine (PubChem CID 175629680) has the molecular formula C12H16ClF2N and a molecular weight of 247.72 g/mol. Its IUPAC name is (2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine.

Molecular Properties

Compound Name(2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine
PubChem CID175629680
Molecular FormulaC12H16ClF2N
Molecular Weight247.72 g/mol
Exact Mass247.09
IUPAC Name(2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine
SMILESC=C(/C=C(F)\C(F)=C(/C)Cl)[C@@H]1CCCCN1
InChIInChI=1S/C12H16ClF2N/c1-8(11-5-3-4-6-16-11)7-10(14)12(15)9(2)13/h7,11,16H,1,3-6H2,2H3/b10-7+,12-9-/t11-/m0/s1
InChIKeyXABKJCUHBYAHEI-IKMUYMICSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3E,5E)-4-chloro-5-fluorohepta-1,3,5-trien-2-yl]piperidine
CID 175631411
2-methyl-1-[(2S)-piperidin-2-yl]prop-2-en-1-one
CID 165468082
ethane;(2S)-2-prop-1-en-2-ylpyrrolidine
CID 142069631
2-buta-1,3-dien-2-ylazetidine
CID 143075813
N-methyl-2-piperidin-2-ylprop-2-en-1-amine
CID 117266349
1-piperidin-2-ylprop-2-en-1-one
CID 116547790
2-piperidin-2-ylprop-2-en-1-amine
CID 117266347
bis[(2S)-piperidin-2-yl]methanone
CID 174971247
N-[(Z)-1-pyrrolidin-2-ylprop-1-enyl]methanimine
CID 142562226
ethane;(2R)-piperidine-2-carboxylic acid
CID 157030734
N-but-3-en-2-ylpiperidine-2-carboxamide
CID 115734296
(2R)-N-methyl-N-(2-methylprop-2-enyl)piperidine-2-carboxamide
CID 104914782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine?
The IUPAC name of (2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine (CID 175629680) is (2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine.
What is the SMILES notation for (2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine?
The canonical SMILES for (2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine is C=C(/C=C(F)\C(F)=C(/C)Cl)[C@@H]1CCCCN1.
What is the InChIKey of (2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine?
The InChIKey is XABKJCUHBYAHEI-IKMUYMICSA-N. The full InChI is InChI=1S/C12H16ClF2N/c1-8(11-5-3-4-6-16-11)7-10(14)12(15)9(2)13/h7,11,16H,1,3-6H2,2H3/b10-7+,12-9-/t11-/m0/s1.
What are the key properties of (2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine?
(2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine has a molecular weight of 247.72 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3E,5Z)-6-chloro-4,5-difluorohepta-1,3,5-trien-2-yl]piperidine is sourced from PubChem (CID 175629680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).