1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine

C13H22F2N2 — CID 137467745

IUPAC1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine
SMILESC=C/C=C(\CC)C(F)(F)CN1CCC(N)CC1
InChIInChI=1S/C13H22F2N2/c1-3-5-11(4-2)13(14,15)10-17-8-6-12(16)7-9-17/h3,5,12H,1,4,6-10,16H2,2H3/b11-5+
InChIKeyPZXRREJPXYCFSD-VZUCSPMQSA-N
MW244.33 g/mol
LogP2.57
Rot. Bonds5

About 1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine

1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine (PubChem CID 137467745) has the molecular formula C13H22F2N2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine
PubChem CID137467745
Molecular FormulaC13H22F2N2
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine
SMILESC=C/C=C(\CC)C(F)(F)CN1CCC(N)CC1
InChIInChI=1S/C13H22F2N2/c1-3-5-11(4-2)13(14,15)10-17-8-6-12(16)7-9-17/h3,5,12H,1,4,6-10,16H2,2H3/b11-5+
InChIKeyPZXRREJPXYCFSD-VZUCSPMQSA-N
XLogP2.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.57
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-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine?
The IUPAC name of 1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine (CID 137467745) is 1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine.
What is the SMILES notation for 1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine?
The canonical SMILES for 1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine is C=C/C=C(\CC)C(F)(F)CN1CCC(N)CC1.
What is the InChIKey of 1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine?
The InChIKey is PZXRREJPXYCFSD-VZUCSPMQSA-N. The full InChI is InChI=1S/C13H22F2N2/c1-3-5-11(4-2)13(14,15)10-17-8-6-12(16)7-9-17/h3,5,12H,1,4,6-10,16H2,2H3/b11-5+.
What are the key properties of 1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine?
1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine has a molecular weight of 244.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine is sourced from PubChem (CID 137467745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).