bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride

C16H28Cl2F6N4O2 — CID 160696319

IUPACbis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride
SMILESCCC(NC(=O)C(F)(F)F)C1CNC1.CCC(NC(=O)C(F)(F)F)C1CNC1.Cl.Cl
InChIInChI=1S/2C8H13F3N2O.2ClH/c2*1-2-6(5-3-12-4-5)13-7(14)8(9,10)11;;/h2*5-6,12H,2-4H2,1H3,(H,13,14);2*1H
InChIKeyLMNZWVDOHVWBBH-UHFFFAOYSA-N
MW493.32 g/mol
LogP2.17
Rot. Bonds6

About bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride

bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride (PubChem CID 160696319) has the molecular formula C16H28Cl2F6N4O2 and a molecular weight of 493.32 g/mol. Its IUPAC name is bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride.

Molecular Properties

Compound Namebis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride
PubChem CID160696319
Molecular FormulaC16H28Cl2F6N4O2
Molecular Weight493.32 g/mol
Exact Mass492.15
IUPAC Namebis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride
SMILESCCC(NC(=O)C(F)(F)F)C1CNC1.CCC(NC(=O)C(F)(F)F)C1CNC1.Cl.Cl
InChIInChI=1S/2C8H13F3N2O.2ClH/c2*1-2-6(5-3-12-4-5)13-7(14)8(9,10)11;;/h2*5-6,12H,2-4H2,1H3,(H,13,14);2*1H
InChIKeyLMNZWVDOHVWBBH-UHFFFAOYSA-N
XLogP2.17
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride?
The IUPAC name of bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride (CID 160696319) is bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride.
What is the SMILES notation for bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride?
The canonical SMILES for bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride is CCC(NC(=O)C(F)(F)F)C1CNC1.CCC(NC(=O)C(F)(F)F)C1CNC1.Cl.Cl.
What is the InChIKey of bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride?
The InChIKey is LMNZWVDOHVWBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H13F3N2O.2ClH/c2*1-2-6(5-3-12-4-5)13-7(14)8(9,10)11;;/h2*5-6,12H,2-4H2,1H3,(H,13,14);2*1H.
What are the key properties of bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride?
bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride has a molecular weight of 493.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[1-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide);dihydrochloride is sourced from PubChem (CID 160696319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).