3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane

C17H26FN — CID 89022338

IUPAC3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESC/C=C\C=C(\C=C\C1CC2CCC(C1)N2C)C(C)F
InChIInChI=1S/C17H26FN/c1-4-5-6-15(13(2)18)8-7-14-11-16-9-10-17(12-14)19(16)3/h4-8,13-14,16-17H,9-12H2,1-3H3/b5-4-,8-7+,15-6-
InChIKeyUJAZTRVSAXGRAJ-BVEIONQDSA-N
MW263.40 g/mol
LogP4.28
Rot. Bonds4

About 3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane

3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 89022338) has the molecular formula C17H26FN and a molecular weight of 263.40 g/mol. Its IUPAC name is 3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID89022338
Molecular FormulaC17H26FN
Molecular Weight263.40 g/mol
Exact Mass263.20
IUPAC Name3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESC/C=C\C=C(\C=C\C1CC2CCC(C1)N2C)C(C)F
InChIInChI=1S/C17H26FN/c1-4-5-6-15(13(2)18)8-7-14-11-16-9-10-17(12-14)19(16)3/h4-8,13-14,16-17H,9-12H2,1-3H3/b5-4-,8-7+,15-6-
InChIKeyUJAZTRVSAXGRAJ-BVEIONQDSA-N
XLogP4.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
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 3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane (CID 89022338) is 3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane is C/C=C\C=C(\C=C\C1CC2CCC(C1)N2C)C(C)F.
What is the InChIKey of 3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is UJAZTRVSAXGRAJ-BVEIONQDSA-N. The full InChI is InChI=1S/C17H26FN/c1-4-5-6-15(13(2)18)8-7-14-11-16-9-10-17(12-14)19(16)3/h4-8,13-14,16-17H,9-12H2,1-3H3/b5-4-,8-7+,15-6-.
What are the key properties of 3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane?
3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 263.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3Z,5Z)-3-(1-fluoroethyl)hepta-1,3,5-trienyl]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 89022338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).