(3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine

C13H21FN2 — CID 142262364

IUPAC(3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine
SMILESC=C/C=C\C(F)=C(/C)CN1CCN[C@@H](C)C1
InChIInChI=1S/C13H21FN2/c1-4-5-6-13(14)11(2)9-16-8-7-15-12(3)10-16/h4-6,12,15H,1,7-10H2,2-3H3/b6-5-,13-11-/t12-/m0/s1
InChIKeySWSHYYHFKLWDIH-UAKQXJPQSA-N
MW224.32 g/mol
LogP2.27
Rot. Bonds4

About (3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine

(3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine (PubChem CID 142262364) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is (3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine
PubChem CID142262364
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name(3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine
SMILESC=C/C=C\C(F)=C(/C)CN1CCN[C@@H](C)C1
InChIInChI=1S/C13H21FN2/c1-4-5-6-13(14)11(2)9-16-8-7-15-12(3)10-16/h4-6,12,15H,1,7-10H2,2-3H3/b6-5-,13-11-/t12-/m0/s1
InChIKeySWSHYYHFKLWDIH-UAKQXJPQSA-N
XLogP2.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.27
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

(-)-(2R,5S)-1-allyl-2,5-dimethylpiperazine
CID 10534891
(+/-)-trans-1-Allyl-2,5-dimethylpiperazine
CID 89312366
1-Allyl-2,5-dimethylpiperazine
CID 4135660
(2S,5R)-1-allyl-2,5-dimethylpiperazine
CID 11291191
N-allyl-3-methylpiperazine
CID 23447962
1-[(2Z)-2-ethenyl-5-methyl-3-(trifluoromethyl)hexa-2,4-dienyl]-3-methylpiperazine
CID 88878018
N-[(2Z,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]-N',N'-dimethylethane-1,2-diamine
CID 129136227
(2S)-1-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-2-methylpiperazine
CID 129212975
(2S,5R)-1-[(2E,3Z)-2-ethylidene-5-fluorohexa-3,5-dienyl]-2,5-dimethylpiperazine
CID 142871687
N-[(2Z)-2-(1-fluoroethenyl)penta-2,4-dienyl]piperidin-3-amine
CID 144319506
N-[(2Z)-2-(1-fluoroethenyl)penta-2,4-dienyl]-N',N'-dimethylethane-1,2-diamine
CID 171513401
1-(6-fluoro-1-methyl-2H-pyridin-5-yl)piperazine
CID 176689340

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine (CID 142262364) is (3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine is C=C/C=C\C(F)=C(/C)CN1CCN[C@@H](C)C1.
What is the InChIKey of (3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine?
The InChIKey is SWSHYYHFKLWDIH-UAKQXJPQSA-N. The full InChI is InChI=1S/C13H21FN2/c1-4-5-6-13(14)11(2)9-16-8-7-15-12(3)10-16/h4-6,12,15H,1,7-10H2,2-3H3/b6-5-,13-11-/t12-/m0/s1.
What are the key properties of (3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine?
(3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine has a molecular weight of 224.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-3-methylpiperazine is sourced from PubChem (CID 142262364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).