1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine

C12H16F3N — CID 167300012

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine
SMILESC=C/C=C(\C=C)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H16F3N/c1-3-5-11(4-2)16-8-6-10(7-9-16)12(13,14)15/h3-5,10H,1-2,6-9H2/b11-5+
InChIKeyUQMGQLAUEOEDOV-VZUCSPMQSA-N
MW231.26 g/mol
LogP3.52
Rot. Bonds3

About 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine

1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine (PubChem CID 167300012) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine
PubChem CID167300012
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine
SMILESC=C/C=C(\C=C)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H16F3N/c1-3-5-11(4-2)16-8-6-10(7-9-16)12(13,14)15/h3-5,10H,1-2,6-9H2/b11-5+
InChIKeyUQMGQLAUEOEDOV-VZUCSPMQSA-N
XLogP3.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine (CID 167300012) is 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine is C=C/C=C(\C=C)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine?
The InChIKey is UQMGQLAUEOEDOV-VZUCSPMQSA-N. The full InChI is InChI=1S/C12H16F3N/c1-3-5-11(4-2)16-8-6-10(7-9-16)12(13,14)15/h3-5,10H,1-2,6-9H2/b11-5+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine?
1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine has a molecular weight of 231.26 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 167300012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).