4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride

C12H16Cl2F3N3 — CID 69320217

IUPAC4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cncc(N2CCN3CCC2C3)c1
InChIInChI=1S/C12H14F3N3.2ClH/c13-12(14,15)9-5-11(7-16-6-9)18-4-3-17-2-1-10(18)8-17;;/h5-7,10H,1-4,8H2;2*1H
InChIKeyDGONMFUZHXNFCE-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.84
Rot. Bonds1

About 4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride

4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride (PubChem CID 69320217) has the molecular formula C12H16Cl2F3N3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
PubChem CID69320217
Molecular FormulaC12H16Cl2F3N3
Molecular Weight330.18 g/mol
Exact Mass329.07
IUPAC Name4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cncc(N2CCN3CCC2C3)c1
InChIInChI=1S/C12H14F3N3.2ClH/c13-12(14,15)9-5-11(7-16-6-9)18-4-3-17-2-1-10(18)8-17;;/h5-7,10H,1-4,8H2;2*1H
InChIKeyDGONMFUZHXNFCE-UHFFFAOYSA-N
XLogP2.84
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[2-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane
CID 10404575
1-[5-(trifluoromethyl)-3-pyridinyl]piperazine;dihydrochloride
CID 154825593
4-(5-phenyl-3-pyridinyl)-1,4-diazabicyclo[3.3.1]nonane
CID 69314982
4-[5-(4-methylphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.1.1]heptane
CID 10445577
4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane
CID 87338982
1-tert-butyl-4-[5-(trifluoromethyl)-3-pyridinyl]piperazine
CID 123756396
1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
CID 175783048
4-[5-(2-methoxyphenyl)-3-pyridinyl]-1,4-diazabicyclo[3.3.1]nonane
CID 69314249
4-[5-(4-chlorophenyl)-2-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride
CID 69316453
4-methyl-2-[5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinoline
CID 175753798
[1-[5-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl] carbamate
CID 146303389
4-ethenyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
CID 168686316

Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride?
The IUPAC name of 4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride (CID 69320217) is 4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride.
What is the SMILES notation for 4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride?
The canonical SMILES for 4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride is Cl.Cl.FC(F)(F)c1cncc(N2CCN3CCC2C3)c1.
What is the InChIKey of 4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride?
The InChIKey is DGONMFUZHXNFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3.2ClH/c13-12(14,15)9-5-11(7-16-6-9)18-4-3-17-2-1-10(18)8-17;;/h5-7,10H,1-4,8H2;2*1H.
What are the key properties of 4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride?
4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride has a molecular weight of 330.18 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-3-pyridinyl]-1,4-diazabicyclo[3.2.1]octane;dihydrochloride is sourced from PubChem (CID 69320217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).