(1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane

C16H19Cl2N — CID 10040194

IUPAC(1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@H]2CC[C@@H]1[C@@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C16H19Cl2N/c1-19-13-6-7-16(19)14(8-9-17)15(10-13)11-2-4-12(18)5-3-11/h2-5,8-9,13-16H,6-7,10H2,1H3/b9-8+/t13-,14-,15+,16+/m0/s1
InChIKeyTUWFHUVJRFWFJU-ZDAMLCHTSA-N
MW296.24 g/mol
LogP4.66
Rot. Bonds2

About (1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane

(1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 10040194) has the molecular formula C16H19Cl2N and a molecular weight of 296.24 g/mol. Its IUPAC name is (1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID10040194
Molecular FormulaC16H19Cl2N
Molecular Weight296.24 g/mol
Exact Mass295.09
IUPAC Name(1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@H]2CC[C@@H]1[C@@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2
InChIInChI=1S/C16H19Cl2N/c1-19-13-6-7-16(19)14(8-9-17)15(10-13)11-2-4-12(18)5-3-11/h2-5,8-9,13-16H,6-7,10H2,1H3/b9-8+/t13-,14-,15+,16+/m0/s1
InChIKeyTUWFHUVJRFWFJU-ZDAMLCHTSA-N
XLogP4.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane (CID 10040194) is (1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane is CN1[C@H]2CC[C@@H]1[C@@H](/C=C/Cl)[C@@H](c1ccc(Cl)cc1)C2.
What is the InChIKey of (1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is TUWFHUVJRFWFJU-ZDAMLCHTSA-N. The full InChI is InChI=1S/C16H19Cl2N/c1-19-13-6-7-16(19)14(8-9-17)15(10-13)11-2-4-12(18)5-3-11/h2-5,8-9,13-16H,6-7,10H2,1H3/b9-8+/t13-,14-,15+,16+/m0/s1.
What are the key properties of (1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
(1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 296.24 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-2-[(E)-2-chloroethenyl]-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10040194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).