2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone

C18H24ClNO — CID 60949764

IUPAC2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(Cl)c2ccccc2)C1
InChIInChI=1S/C18H24ClNO/c1-17(2)9-14-10-18(3,11-17)12-20(14)16(21)15(19)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyIGDPXWZPEIYNSJ-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.39
Rot. Bonds2

About 2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone

2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (PubChem CID 60949764) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is 2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.

Molecular Properties

Compound Name2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
PubChem CID60949764
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(Cl)c2ccccc2)C1
InChIInChI=1S/C18H24ClNO/c1-17(2)9-14-10-18(3,11-17)12-20(14)16(21)15(19)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3
InChIKeyIGDPXWZPEIYNSJ-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The IUPAC name of 2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (CID 60949764) is 2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.
What is the SMILES notation for 2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The canonical SMILES for 2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is CC1(C)CC2CC(C)(CN2C(=O)C(Cl)c2ccccc2)C1.
What is the InChIKey of 2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The InChIKey is IGDPXWZPEIYNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO/c1-17(2)9-14-10-18(3,11-17)12-20(14)16(21)15(19)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3.
What are the key properties of 2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone has a molecular weight of 305.85 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-phenyl-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is sourced from PubChem (CID 60949764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).