(1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride

C14H16Cl2FNO — CID 68959767

IUPAC(1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride
SMILESCN1[C@@H]2C=C[C@H]1CC(Oc1ccc(F)c(Cl)c1)C2.Cl
InChIInChI=1S/C14H15ClFNO.ClH/c1-17-9-2-3-10(17)7-12(6-9)18-11-4-5-14(16)13(15)8-11;/h2-5,8-10,12H,6-7H2,1H3;1H/t9-,10+,12?;
InChIKeyOKUQMCPBHFHIQQ-YJWYWUHLSA-N
MW304.19 g/mol
LogP3.68
Rot. Bonds2

About (1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride

(1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride (PubChem CID 68959767) has the molecular formula C14H16Cl2FNO and a molecular weight of 304.19 g/mol. Its IUPAC name is (1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride
PubChem CID68959767
Molecular FormulaC14H16Cl2FNO
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name(1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride
SMILESCN1[C@@H]2C=C[C@H]1CC(Oc1ccc(F)c(Cl)c1)C2.Cl
InChIInChI=1S/C14H15ClFNO.ClH/c1-17-9-2-3-10(17)7-12(6-9)18-11-4-5-14(16)13(15)8-11;/h2-5,8-10,12H,6-7H2,1H3;1H/t9-,10+,12?;
InChIKeyOKUQMCPBHFHIQQ-YJWYWUHLSA-N
XLogP3.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride?
The IUPAC name of (1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride (CID 68959767) is (1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride.
What is the SMILES notation for (1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride?
The canonical SMILES for (1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride is CN1[C@@H]2C=C[C@H]1CC(Oc1ccc(F)c(Cl)c1)C2.Cl.
What is the InChIKey of (1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride?
The InChIKey is OKUQMCPBHFHIQQ-YJWYWUHLSA-N. The full InChI is InChI=1S/C14H15ClFNO.ClH/c1-17-9-2-3-10(17)7-12(6-9)18-11-4-5-14(16)13(15)8-11;/h2-5,8-10,12H,6-7H2,1H3;1H/t9-,10+,12?;.
What are the key properties of (1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride?
(1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride has a molecular weight of 304.19 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3-chloro-4-fluorophenoxy)-8-methyl-8-azabicyclo[3.2.1]oct-6-ene;hydrochloride is sourced from PubChem (CID 68959767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).