N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride

C15H31Cl2F3N2O2 — CID 157463921

IUPACN-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride
SMILESCC(C)(C)CNC1CCCN(CC(F)(F)F)C1.CCC(=O)O.Cl.Cl
InChIInChI=1S/C12H23F3N2.C3H6O2.2ClH/c1-11(2,3)8-16-10-5-4-6-17(7-10)9-12(13,14)15;1-2-3(4)5;;/h10,16H,4-9H2,1-3H3;2H2,1H3,(H,4,5);2*1H
InChIKeyVMSOLQYUHBBHOF-UHFFFAOYSA-N
MW399.33 g/mol
LogP3.97
Rot. Bonds4

About N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride

N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride (PubChem CID 157463921) has the molecular formula C15H31Cl2F3N2O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride
PubChem CID157463921
Molecular FormulaC15H31Cl2F3N2O2
Molecular Weight399.33 g/mol
Exact Mass398.17
IUPAC NameN-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride
SMILESCC(C)(C)CNC1CCCN(CC(F)(F)F)C1.CCC(=O)O.Cl.Cl
InChIInChI=1S/C12H23F3N2.C3H6O2.2ClH/c1-11(2,3)8-16-10-5-4-6-17(7-10)9-12(13,14)15;1-2-3(4)5;;/h10,16H,4-9H2,1-3H3;2H2,1H3,(H,4,5);2*1H
InChIKeyVMSOLQYUHBBHOF-UHFFFAOYSA-N
XLogP3.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride?
The IUPAC name of N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride (CID 157463921) is N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride.
What is the SMILES notation for N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride?
The canonical SMILES for N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride is CC(C)(C)CNC1CCCN(CC(F)(F)F)C1.CCC(=O)O.Cl.Cl.
What is the InChIKey of N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride?
The InChIKey is VMSOLQYUHBBHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2.C3H6O2.2ClH/c1-11(2,3)8-16-10-5-4-6-17(7-10)9-12(13,14)15;1-2-3(4)5;;/h10,16H,4-9H2,1-3H3;2H2,1H3,(H,4,5);2*1H.
What are the key properties of N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride?
N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride has a molecular weight of 399.33 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)piperidin-3-amine;propanoic acid;dihydrochloride is sourced from PubChem (CID 157463921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).