1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine

C18H26ClFN2 — CID 70686273

IUPAC1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CC[18F]
InChIInChI=1S/C18H26ClFN2/c1-21(2)12-17-16(13-3-5-14(19)6-4-13)11-15-7-8-18(17)22(15)10-9-20/h3-6,15-18H,7-12H2,1-2H3/t15-,16+,17-,18+/m0/s1/i20-1
InChIKeyGFIQRJWRMJKKCT-AXTKMDLGSA-N
MW323.87 g/mol
LogP3.81
Rot. Bonds5

About 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine

1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine (PubChem CID 70686273) has the molecular formula C18H26ClFN2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine
PubChem CID70686273
Molecular FormulaC18H26ClFN2
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CC[18F]
InChIInChI=1S/C18H26ClFN2/c1-21(2)12-17-16(13-3-5-14(19)6-4-13)11-15-7-8-18(17)22(15)10-9-20/h3-6,15-18H,7-12H2,1-2H3/t15-,16+,17-,18+/m0/s1/i20-1
InChIKeyGFIQRJWRMJKKCT-AXTKMDLGSA-N
XLogP3.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

3-(4-Chloro-phenyl)-2-(2-chloro-vinyl)-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 9948112
3-(4-Chloro-phenyl)-8-methyl-2-vinyl-8-aza-bicyclo[3.2.1]octane
CID 15679192
N-[3-(4-chlorophenyl)-4-methylpentyl]-1-methylpiperidin-4-amine
CID 17583254
(3S,4S)-4-(4-Chlorophenyl)-1-methyl-3-propylpiperidine
CID 9837874
4-(4-Chlorophenyl)-1-propylpiperidine
CID 70686262
(2S,3S)-2-Butyl-3-(4-chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 44335535
(2R,3S)-3-(4-Chloro-phenyl)-2-((Z)-2-chloro-vinyl)-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 44335537
(2S,3S)-3-(4-Chloro-phenyl)-8-methyl-2-((E)-styryl)-8-aza-bicyclo[3.2.1]octane
CID 44335538
(2S,3S)-3-(4-Chloro-phenyl)-8-methyl-2-propyl-8-aza-bicyclo[3.2.1]octane
CID 44335593
(2S,3S)-3-(4-Chloro-phenyl)-8-methyl-2-((Z)-styryl)-8-aza-bicyclo[3.2.1]octane
CID 44335604
3-(4-Chlorophenyl)-5-methylidene-7-azatricyclo[5.3.0.04,8]decane
CID 44416034
(1R,2R,3S,5S)-3-(4-chlorophenyl)-2-(2,2-dibromoethenyl)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 44576827

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine (CID 70686273) is 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine is CN(C)C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CC[18F].
What is the InChIKey of 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine?
The InChIKey is GFIQRJWRMJKKCT-AXTKMDLGSA-N. The full InChI is InChI=1S/C18H26ClFN2/c1-21(2)12-17-16(13-3-5-14(19)6-4-13)11-15-7-8-18(17)22(15)10-9-20/h3-6,15-18H,7-12H2,1-2H3/t15-,16+,17-,18+/m0/s1/i20-1.
What are the key properties of 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine?
1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine has a molecular weight of 323.87 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-8-azabicyclo[3.2.1]octan-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 70686273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).