3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane

C15H23F3N2 — CID 114490094

IUPAC3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)C1=CCN(CCC2CC3CCC(C2)N3)CC1
InChIInChI=1S/C15H23F3N2/c16-15(17,18)12-4-7-20(8-5-12)6-3-11-9-13-1-2-14(10-11)19-13/h4,11,13-14,19H,1-3,5-10H2
InChIKeyDUMXYUKFEOJLCI-UHFFFAOYSA-N
MW288.36 g/mol
LogP3.10
Rot. Bonds3

About 3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane

3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane (PubChem CID 114490094) has the molecular formula C15H23F3N2 and a molecular weight of 288.36 g/mol. Its IUPAC name is 3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane
PubChem CID114490094
Molecular FormulaC15H23F3N2
Molecular Weight288.36 g/mol
Exact Mass288.18
IUPAC Name3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane
SMILESFC(F)(F)C1=CCN(CCC2CC3CCC(C2)N3)CC1
InChIInChI=1S/C15H23F3N2/c16-15(17,18)12-4-7-20(8-5-12)6-3-11-9-13-1-2-14(10-11)19-13/h4,11,13-14,19H,1-3,5-10H2
InChIKeyDUMXYUKFEOJLCI-UHFFFAOYSA-N
XLogP3.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-8-azabicyclo[3.2.1]octane
CID 70842087
(2R)-2-[(4R)-4-(trifluoromethyl)cyclohepten-1-yl]pyrrolidine
CID 163485821
3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane
CID 164867886
(2R,5S)-2-(4,4-difluorocyclohexen-1-yl)-5-methylpiperidine
CID 169114344
2-(4,4-Difluorocyclohexen-1-yl)-5-methylpiperidine
CID 169751451
3-(Cyclohexen-1-yl)-3-fluoro-8-azabicyclo[3.2.1]octane
CID 106655030
3-(Cyclohepten-1-yl)-3-fluoro-8-azabicyclo[3.2.1]octane
CID 106655031
1-[(2-methylpiperidin-4-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 106741221
3-Fluoro-3-(2-methylprop-1-enyl)-8-azabicyclo[3.2.1]octane
CID 112564532
3-(Cycloocten-1-yl)-3-fluoro-8-azabicyclo[3.2.1]octane
CID 113860680
[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]cycloheptyl]methanamine
CID 114489669
1-(3-piperidin-3-ylpropyl)-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 114490248

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane (CID 114490094) is 3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane is FC(F)(F)C1=CCN(CCC2CC3CCC(C2)N3)CC1.
What is the InChIKey of 3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is DUMXYUKFEOJLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2/c16-15(17,18)12-4-7-20(8-5-12)6-3-11-9-13-1-2-14(10-11)19-13/h4,11,13-14,19H,1-3,5-10H2.
What are the key properties of 3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane?
3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 288.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 114490094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).