1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane

C13H17F2N — CID 88999694

IUPAC1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane
SMILESC=C/C=C(\C=C/CC12CNCC1C2)C(F)F
InChIInChI=1S/C13H17F2N/c1-2-4-10(12(14)15)5-3-6-13-7-11(13)8-16-9-13/h2-5,11-12,16H,1,6-9H2/b5-3-,10-4+
InChIKeyOTZGIUBDMDFBNO-FJQHFOHYSA-N
MW225.28 g/mol
LogP2.92
Rot. Bonds5

About 1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane

1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 88999694) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane
PubChem CID88999694
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane
SMILESC=C/C=C(\C=C/CC12CNCC1C2)C(F)F
InChIInChI=1S/C13H17F2N/c1-2-4-10(12(14)15)5-3-6-13-7-11(13)8-16-9-13/h2-5,11-12,16H,1,6-9H2/b5-3-,10-4+
InChIKeyOTZGIUBDMDFBNO-FJQHFOHYSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
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-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane (CID 88999694) is 1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane is C=C/C=C(\C=C/CC12CNCC1C2)C(F)F.
What is the InChIKey of 1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is OTZGIUBDMDFBNO-FJQHFOHYSA-N. The full InChI is InChI=1S/C13H17F2N/c1-2-4-10(12(14)15)5-3-6-13-7-11(13)8-16-9-13/h2-5,11-12,16H,1,6-9H2/b5-3-,10-4+.
What are the key properties of 1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane?
1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 225.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4E)-4-(difluoromethyl)hepta-2,4,6-trienyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 88999694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).