1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine

C17H27FN2 — CID 131995787

IUPAC1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine
SMILESC=C(/C(=C\C(=C/C)C(C)(C)F)C1CC1)N1CCNCC1
InChIInChI=1S/C17H27FN2/c1-5-15(17(3,4)18)12-16(14-6-7-14)13(2)20-10-8-19-9-11-20/h5,12,14,19H,2,6-11H2,1,3-4H3/b15-5+,16-12+
InChIKeyQTXDKHTTXUVLLW-ISONPCNLSA-N
MW278.41 g/mol
LogP3.44
Rot. Bonds5

About 1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine

1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine (PubChem CID 131995787) has the molecular formula C17H27FN2 and a molecular weight of 278.41 g/mol. Its IUPAC name is 1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine.

Molecular Properties

Compound Name1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine
PubChem CID131995787
Molecular FormulaC17H27FN2
Molecular Weight278.41 g/mol
Exact Mass278.22
IUPAC Name1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine
SMILESC=C(/C(=C\C(=C/C)C(C)(C)F)C1CC1)N1CCNCC1
InChIInChI=1S/C17H27FN2/c1-5-15(17(3,4)18)12-16(14-6-7-14)13(2)20-10-8-19-9-11-20/h5,12,14,19H,2,6-11H2,1,3-4H3/b15-5+,16-12+
InChIKeyQTXDKHTTXUVLLW-ISONPCNLSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 53.44
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)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine?
The IUPAC name of 1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine (CID 131995787) is 1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine.
What is the SMILES notation for 1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine?
The canonical SMILES for 1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine is C=C(/C(=C\C(=C/C)C(C)(C)F)C1CC1)N1CCNCC1.
What is the InChIKey of 1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine?
The InChIKey is QTXDKHTTXUVLLW-ISONPCNLSA-N. The full InChI is InChI=1S/C17H27FN2/c1-5-15(17(3,4)18)12-16(14-6-7-14)13(2)20-10-8-19-9-11-20/h5,12,14,19H,2,6-11H2,1,3-4H3/b15-5+,16-12+.
What are the key properties of 1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine?
1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine has a molecular weight of 278.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine is sourced from PubChem (CID 131995787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).