4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine

C13H19F2N — CID 143151023

IUPAC4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine
SMILESC=C/C(=C(/F)C(=C)C1CCNCC1)C(C)F
InChIInChI=1S/C13H19F2N/c1-4-12(10(3)14)13(15)9(2)11-5-7-16-8-6-11/h4,10-11,16H,1-2,5-8H2,3H3/b13-12-
InChIKeyRHJNQGAGMSXSPP-SEYXRHQNSA-N
MW227.30 g/mol
LogP3.31
Rot. Bonds4

About 4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine

4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine (PubChem CID 143151023) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine.

Molecular Properties

Compound Name4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine
PubChem CID143151023
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine
SMILESC=C/C(=C(/F)C(=C)C1CCNCC1)C(C)F
InChIInChI=1S/C13H19F2N/c1-4-12(10(3)14)13(15)9(2)11-5-7-16-8-6-11/h4,10-11,16H,1-2,5-8H2,3H3/b13-12-
InChIKeyRHJNQGAGMSXSPP-SEYXRHQNSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.31
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

Hexahydroisoquinoline
CID 54394851
4-[4-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidine
CID 68363150
5-(Fluoromethyl)-6-piperidin-4-yl-1,2-dihydropyridine
CID 69107959
6-(Trifluoromethyl)-11-azabicyclo[7.3.1]trideca-2,4,6-triene
CID 69530943
5,6-Difluoro-11-azabicyclo[7.3.1]trideca-2,4,6-triene
CID 69826954
(2R)-4-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70327342
1-[2-(4-Fluorocyclohexa-1,5-dien-1-yl)ethyl]-4-methylpiperidine
CID 70819928
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
(2R,3R)-3-ethyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70903487
4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]piperidin-4-amine
CID 88582935
4-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]piperidine
CID 89162763
4-[(E)-1-fluorohex-3-en-3-yl]piperidine
CID 89168225

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine?
The IUPAC name of 4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine (CID 143151023) is 4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine.
What is the SMILES notation for 4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine?
The canonical SMILES for 4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine is C=C/C(=C(/F)C(=C)C1CCNCC1)C(C)F.
What is the InChIKey of 4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine?
The InChIKey is RHJNQGAGMSXSPP-SEYXRHQNSA-N. The full InChI is InChI=1S/C13H19F2N/c1-4-12(10(3)14)13(15)9(2)11-5-7-16-8-6-11/h4,10-11,16H,1-2,5-8H2,3H3/b13-12-.
What are the key properties of 4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine?
4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine has a molecular weight of 227.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine is sourced from PubChem (CID 143151023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).