3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)

C18H24F6N2O6 — CID 154891433

IUPAC3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(Cc1ccc[nH]c1=O)CC1CCCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2.2C2HF3O2/c1-2-16(11-13-7-3-4-9-18-13)10-12-6-5-8-15-14(12)17;2*3-2(4,5)1(6)7/h5-6,8,13H,2-4,7,9-11H2,1H3,(H,15,17);2*(H,6,7)
InChIKeyFGORPPALIIROJP-UHFFFAOYSA-N
MW478.39 g/mol
LogP3.03
Rot. Bonds5

About 3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)

3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891433) has the molecular formula C18H24F6N2O6 and a molecular weight of 478.39 g/mol. Its IUPAC name is 3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891433
Molecular FormulaC18H24F6N2O6
Molecular Weight478.39 g/mol
Exact Mass478.15
IUPAC Name3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(Cc1ccc[nH]c1=O)CC1CCCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2.2C2HF3O2/c1-2-16(11-13-7-3-4-9-18-13)10-12-6-5-8-15-14(12)17;2*3-2(4,5)1(6)7/h5-6,8,13H,2-4,7,9-11H2,1H3,(H,15,17);2*(H,6,7)
InChIKeyFGORPPALIIROJP-UHFFFAOYSA-N
XLogP3.03
TPSA119.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154890880
3-[[ethyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]-1H-pyridin-2-one
CID 29105669
3-[[ethyl-[[(2R)-oxan-2-yl]methyl]amino]methyl]-1H-pyridin-2-one
CID 29105671
3-{[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}-2-pyridinol
CID 45246825

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 154891433) is 3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) is CCN(Cc1ccc[nH]c1=O)CC1CCCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FGORPPALIIROJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2.2C2HF3O2/c1-2-16(11-13-7-3-4-9-18-13)10-12-6-5-8-15-14(12)17;2*3-2(4,5)1(6)7/h5-6,8,13H,2-4,7,9-11H2,1H3,(H,15,17);2*(H,6,7).
What are the key properties of 3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)?
3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 478.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(oxan-2-ylmethyl)amino]methyl]-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).