1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine

C18H27F3N2 — CID 126750716

IUPAC1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine
SMILESC=C(/C(=C\C=C(/C)C(F)(F)F)C1CCNCC1)N1CCCCC1
InChIInChI=1S/C18H27F3N2/c1-14(18(19,20)21)6-7-17(16-8-10-22-11-9-16)15(2)23-12-4-3-5-13-23/h6-7,16,22H,2-5,8-13H2,1H3/b14-6+,17-7+
InChIKeyCETFRXBWZHTASA-MJGKAJSHSA-N
MW328.42 g/mol
LogP4.42
Rot. Bonds4

About 1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine

1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine (PubChem CID 126750716) has the molecular formula C18H27F3N2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine.

Molecular Properties

Compound Name1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine
PubChem CID126750716
Molecular FormulaC18H27F3N2
Molecular Weight328.42 g/mol
Exact Mass328.21
IUPAC Name1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine
SMILESC=C(/C(=C\C=C(/C)C(F)(F)F)C1CCNCC1)N1CCCCC1
InChIInChI=1S/C18H27F3N2/c1-14(18(19,20)21)6-7-17(16-8-10-22-11-9-16)15(2)23-12-4-3-5-13-23/h6-7,16,22H,2-5,8-13H2,1H3/b14-6+,17-7+
InChIKeyCETFRXBWZHTASA-MJGKAJSHSA-N
XLogP4.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine?
The IUPAC name of 1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine (CID 126750716) is 1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine.
What is the SMILES notation for 1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine?
The canonical SMILES for 1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine is C=C(/C(=C\C=C(/C)C(F)(F)F)C1CCNCC1)N1CCCCC1.
What is the InChIKey of 1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine?
The InChIKey is CETFRXBWZHTASA-MJGKAJSHSA-N. The full InChI is InChI=1S/C18H27F3N2/c1-14(18(19,20)21)6-7-17(16-8-10-22-11-9-16)15(2)23-12-4-3-5-13-23/h6-7,16,22H,2-5,8-13H2,1H3/b14-6+,17-7+.
What are the key properties of 1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine?
1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine has a molecular weight of 328.42 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine is sourced from PubChem (CID 126750716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).