N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride

C9H20Cl2F3N3O2S — CID 67029054

IUPACN-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride
SMILESCl.Cl.NCC1CCN(CCNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H18F3N3O2S.2ClH/c10-9(11,12)18(16,17)14-3-6-15-4-1-8(7-13)2-5-15;;/h8,14H,1-7,13H2;2*1H
InChIKeyNBOORXWLXGYLMO-UHFFFAOYSA-N
MW362.25 g/mol
LogP0.94
Rot. Bonds5

About N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride

N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride (PubChem CID 67029054) has the molecular formula C9H20Cl2F3N3O2S and a molecular weight of 362.25 g/mol. Its IUPAC name is N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride
PubChem CID67029054
Molecular FormulaC9H20Cl2F3N3O2S
Molecular Weight362.25 g/mol
Exact Mass361.06
IUPAC NameN-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride
SMILESCl.Cl.NCC1CCN(CCNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H18F3N3O2S.2ClH/c10-9(11,12)18(16,17)14-3-6-15-4-1-8(7-13)2-5-15;;/h8,14H,1-7,13H2;2*1H
InChIKeyNBOORXWLXGYLMO-UHFFFAOYSA-N
XLogP0.94
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride?
The IUPAC name of N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride (CID 67029054) is N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride?
The canonical SMILES for N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride is Cl.Cl.NCC1CCN(CCNS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride?
The InChIKey is NBOORXWLXGYLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O2S.2ClH/c10-9(11,12)18(16,17)14-3-6-15-4-1-8(7-13)2-5-15;;/h8,14H,1-7,13H2;2*1H.
What are the key properties of N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride?
N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride has a molecular weight of 362.25 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(aminomethyl)piperidin-1-yl]ethyl]-1,1,1-trifluoromethanesulfonamide;dihydrochloride is sourced from PubChem (CID 67029054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).