piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate

C12H21F3N4O2 — CID 172842578

IUPACpiperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate
SMILESC1CN=C([NH2+]CC2CCNCC2)NC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H20N4.C2HF3O2/c1-4-12-10(13-5-1)14-8-9-2-6-11-7-3-9;3-2(4,5)1(6)7/h9,11H,1-8H2,(H2,12,13,14);(H,6,7)
InChIKeyWZKQANCBSABKAD-UHFFFAOYSA-N
MW310.32 g/mol
LogP-1.80
Rot. Bonds2

About piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate

piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate (PubChem CID 172842578) has the molecular formula C12H21F3N4O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namepiperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate
PubChem CID172842578
Molecular FormulaC12H21F3N4O2
Molecular Weight310.32 g/mol
Exact Mass310.16
IUPAC Namepiperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate
SMILESC1CN=C([NH2+]CC2CCNCC2)NC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H20N4.C2HF3O2/c1-4-12-10(13-5-1)14-8-9-2-6-11-7-3-9;3-2(4,5)1(6)7/h9,11H,1-8H2,(H2,12,13,14);(H,6,7)
InChIKeyWZKQANCBSABKAD-UHFFFAOYSA-N
XLogP-1.80
TPSA93.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 5-1.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,4,5,6-tetrahydropyrimidin-2-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 158648372
methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254061

Frequently Asked Questions

What is the IUPAC name of piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate (CID 172842578) is piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate is C1CN=C([NH2+]CC2CCNCC2)NC1.O=C([O-])C(F)(F)F.
What is the InChIKey of piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate?
The InChIKey is WZKQANCBSABKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4.C2HF3O2/c1-4-12-10(13-5-1)14-8-9-2-6-11-7-3-9;3-2(4,5)1(6)7/h9,11H,1-8H2,(H2,12,13,14);(H,6,7).
What are the key properties of piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate?
piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate has a molecular weight of 310.32 g/mol, XLogP of -1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-4-ylmethyl(1,4,5,6-tetrahydropyrimidin-2-yl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 172842578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).