[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate

C10H12F6N2O3 — CID 87537503

IUPAC[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(NCC1CCN(OC(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C10H12F6N2O3/c11-9(12,13)7(19)17-5-6-1-3-18(4-2-6)21-8(20)10(14,15)16/h6H,1-5H2,(H,17,19)
InChIKeyQTVKNEQCMBNAAQ-UHFFFAOYSA-N
MW322.21 g/mol
LogP1.40
Rot. Bonds3

About [4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate

[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87537503) has the molecular formula C10H12F6N2O3 and a molecular weight of 322.21 g/mol. Its IUPAC name is [4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID87537503
Molecular FormulaC10H12F6N2O3
Molecular Weight322.21 g/mol
Exact Mass322.08
IUPAC Name[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(NCC1CCN(OC(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C10H12F6N2O3/c11-9(12,13)7(19)17-5-6-1-3-18(4-2-6)21-8(20)10(14,15)16/h6H,1-5H2,(H,17,19)
InChIKeyQTVKNEQCMBNAAQ-UHFFFAOYSA-N
XLogP1.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 87537503) is [4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate is O=C(NCC1CCN(OC(=O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of [4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is QTVKNEQCMBNAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6N2O3/c11-9(12,13)7(19)17-5-6-1-3-18(4-2-6)21-8(20)10(14,15)16/h6H,1-5H2,(H,17,19).
What are the key properties of [4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 322.21 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87537503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).