ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid)

C16H26F6N2O6 — CID 87069459

IUPACethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid)
SMILESCCNCC1CCN(CC(=O)OCC)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O2.2C2HF3O2/c1-3-13-9-11-5-7-14(8-6-11)10-12(15)16-4-2;2*3-2(4,5)1(6)7/h11,13H,3-10H2,1-2H3;2*(H,6,7)
InChIKeyRWPLWWKWGPNOOJ-UHFFFAOYSA-N
MW456.38 g/mol
LogP2.14
Rot. Bonds6

About ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid)

ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87069459) has the molecular formula C16H26F6N2O6 and a molecular weight of 456.38 g/mol. Its IUPAC name is ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Nameethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid)
PubChem CID87069459
Molecular FormulaC16H26F6N2O6
Molecular Weight456.38 g/mol
Exact Mass456.17
IUPAC Nameethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid)
SMILESCCNCC1CCN(CC(=O)OCC)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O2.2C2HF3O2/c1-3-13-9-11-5-7-14(8-6-11)10-12(15)16-4-2;2*3-2(4,5)1(6)7/h11,13H,3-10H2,1-2H3;2*(H,6,7)
InChIKeyRWPLWWKWGPNOOJ-UHFFFAOYSA-N
XLogP2.14
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid) (CID 87069459) is ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid) is CCNCC1CCN(CC(=O)OCC)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RWPLWWKWGPNOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2.2C2HF3O2/c1-3-13-9-11-5-7-14(8-6-11)10-12(15)16-4-2;2*3-2(4,5)1(6)7/h11,13H,3-10H2,1-2H3;2*(H,6,7).
What are the key properties of ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid)?
ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 456.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(ethylaminomethyl)piperidin-1-yl]acetate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87069459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).