[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid

C12H16ClF3N4O2 — CID 89464480

IUPAC[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCC1CCN(c2ccnc(Cl)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15ClN4.C2HF3O2/c11-10-13-4-1-9(14-10)15-5-2-8(7-12)3-6-15;3-2(4,5)1(6)7/h1,4,8H,2-3,5-7,12H2;(H,6,7)
InChIKeyJTRBWALRDPSOSL-UHFFFAOYSA-N
MW340.73 g/mol
LogP1.94
Rot. Bonds2

About [1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid

[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 89464480) has the molecular formula C12H16ClF3N4O2 and a molecular weight of 340.73 g/mol. Its IUPAC name is [1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID89464480
Molecular FormulaC12H16ClF3N4O2
Molecular Weight340.73 g/mol
Exact Mass340.09
IUPAC Name[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCC1CCN(c2ccnc(Cl)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15ClN4.C2HF3O2/c11-10-13-4-1-9(14-10)15-5-2-8(7-12)3-6-15;3-2(4,5)1(6)7/h1,4,8H,2-3,5-7,12H2;(H,6,7)
InChIKeyJTRBWALRDPSOSL-UHFFFAOYSA-N
XLogP1.94
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid (CID 89464480) is [1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid is NCC1CCN(c2ccnc(Cl)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is JTRBWALRDPSOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4.C2HF3O2/c11-10-13-4-1-9(14-10)15-5-2-8(7-12)3-6-15;3-2(4,5)1(6)7/h1,4,8H,2-3,5-7,12H2;(H,6,7).
What are the key properties of [1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid?
[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 340.73 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloropyrimidin-4-yl)piperidin-4-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89464480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).