(1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde

C14H14FNO — CID 11959233

IUPAC(1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde
SMILESO=CC1=C(c2ccc(F)cc2)CC2CC[C@H]1N2
InChIInChI=1S/C14H14FNO/c15-10-3-1-9(2-4-10)12-7-11-5-6-14(16-11)13(12)8-17/h1-4,8,11,14,16H,5-7H2/t11?,14-/m1/s1
InChIKeyXNFRKGXENRJTFU-SBXXRYSUSA-N
MW231.27 g/mol
LogP2.30
Rot. Bonds2

About (1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde

(1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde (PubChem CID 11959233) has the molecular formula C14H14FNO and a molecular weight of 231.27 g/mol. Its IUPAC name is (1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde
PubChem CID11959233
Molecular FormulaC14H14FNO
Molecular Weight231.27 g/mol
Exact Mass231.11
IUPAC Name(1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde
SMILESO=CC1=C(c2ccc(F)cc2)CC2CC[C@H]1N2
InChIInChI=1S/C14H14FNO/c15-10-3-1-9(2-4-10)12-7-11-5-6-14(16-11)13(12)8-17/h1-4,8,11,14,16H,5-7H2/t11?,14-/m1/s1
InChIKeyXNFRKGXENRJTFU-SBXXRYSUSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde?
The IUPAC name of (1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde (CID 11959233) is (1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde.
What is the SMILES notation for (1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde?
The canonical SMILES for (1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde is O=CC1=C(c2ccc(F)cc2)CC2CC[C@H]1N2.
What is the InChIKey of (1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde?
The InChIKey is XNFRKGXENRJTFU-SBXXRYSUSA-N. The full InChI is InChI=1S/C14H14FNO/c15-10-3-1-9(2-4-10)12-7-11-5-6-14(16-11)13(12)8-17/h1-4,8,11,14,16H,5-7H2/t11?,14-/m1/s1.
What are the key properties of (1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde?
(1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde has a molecular weight of 231.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carbaldehyde is sourced from PubChem (CID 11959233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).