(1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene

C13H14FN — CID 11492147

IUPAC(1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESFc1ccc(N2[C@@H]3CC=C[C@H]2CC3)cc1
InChIInChI=1S/C13H14FN/c14-10-4-6-13(7-5-10)15-11-2-1-3-12(15)9-8-11/h1-2,4-7,11-12H,3,8-9H2/t11-,12+/m0/s1
InChIKeyBGNHGTWDTOVXCY-NWDGAFQWSA-N
MW203.26 g/mol
LogP3.12
Rot. Bonds1

About (1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene

(1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 11492147) has the molecular formula C13H14FN and a molecular weight of 203.26 g/mol. Its IUPAC name is (1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID11492147
Molecular FormulaC13H14FN
Molecular Weight203.26 g/mol
Exact Mass203.11
IUPAC Name(1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
SMILESFc1ccc(N2[C@@H]3CC=C[C@H]2CC3)cc1
InChIInChI=1S/C13H14FN/c14-10-4-6-13(7-5-10)15-11-2-1-3-12(15)9-8-11/h1-2,4-7,11-12H,3,8-9H2/t11-,12+/m0/s1
InChIKeyBGNHGTWDTOVXCY-NWDGAFQWSA-N
XLogP3.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene (CID 11492147) is (1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene is Fc1ccc(N2[C@@H]3CC=C[C@H]2CC3)cc1.
What is the InChIKey of (1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is BGNHGTWDTOVXCY-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H14FN/c14-10-4-6-13(7-5-10)15-11-2-1-3-12(15)9-8-11/h1-2,4-7,11-12H,3,8-9H2/t11-,12+/m0/s1.
What are the key properties of (1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene?
(1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 203.26 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 11492147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).