2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane

C14H20FN — CID 88877714

IUPAC2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane
SMILESC=C(F)/C(C)=C\C(=C/C)C1CC2CCC1N2
InChIInChI=1S/C14H20FN/c1-4-11(7-9(2)10(3)15)13-8-12-5-6-14(13)16-12/h4,7,12-14,16H,3,5-6,8H2,1-2H3/b9-7-,11-4+
InChIKeyJSDZSFHJNFJTLW-WHIYXEERSA-N
MW221.32 g/mol
LogP3.50
Rot. Bonds3

About 2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane

2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane (PubChem CID 88877714) has the molecular formula C14H20FN and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane
PubChem CID88877714
Molecular FormulaC14H20FN
Molecular Weight221.32 g/mol
Exact Mass221.16
IUPAC Name2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane
SMILESC=C(F)/C(C)=C\C(=C/C)C1CC2CCC1N2
InChIInChI=1S/C14H20FN/c1-4-11(7-9(2)10(3)15)13-8-12-5-6-14(13)16-12/h4,7,12-14,16H,3,5-6,8H2,1-2H3/b9-7-,11-4+
InChIKeyJSDZSFHJNFJTLW-WHIYXEERSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.50
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 2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane (CID 88877714) is 2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane is C=C(F)/C(C)=C\C(=C/C)C1CC2CCC1N2.
What is the InChIKey of 2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane?
The InChIKey is JSDZSFHJNFJTLW-WHIYXEERSA-N. The full InChI is InChI=1S/C14H20FN/c1-4-11(7-9(2)10(3)15)13-8-12-5-6-14(13)16-12/h4,7,12-14,16H,3,5-6,8H2,1-2H3/b9-7-,11-4+.
What are the key properties of 2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane?
2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane has a molecular weight of 221.32 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-6-fluoro-5-methylhepta-2,4,6-trien-3-yl]-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 88877714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).