methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate

C12H21F3N2O2 — CID 103366332

IUPACmethyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1CC(CN)C(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-19-11(18)6-10-4-2-3-5-17(10)8-9(7-16)12(13,14)15/h9-10H,2-8,16H2,1H3
InChIKeyNUMSUZXULWJEOF-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.54
Rot. Bonds5

About methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate

methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate (PubChem CID 103366332) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate
PubChem CID103366332
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Namemethyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1CC(CN)C(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-19-11(18)6-10-4-2-3-5-17(10)8-9(7-16)12(13,14)15/h9-10H,2-8,16H2,1H3
InChIKeyNUMSUZXULWJEOF-UHFFFAOYSA-N
XLogP1.54
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate (CID 103366332) is methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate is COC(=O)CC1CCCCN1CC(CN)C(F)(F)F.
What is the InChIKey of methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate?
The InChIKey is NUMSUZXULWJEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-19-11(18)6-10-4-2-3-5-17(10)8-9(7-16)12(13,14)15/h9-10H,2-8,16H2,1H3.
What are the key properties of methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate?
methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate has a molecular weight of 282.31 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(aminomethyl)-3,3,3-trifluoropropyl]piperidin-2-yl]acetate is sourced from PubChem (CID 103366332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).