2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

C13H15F4N3O4 — CID 66881245

IUPAC2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C11H14FN3O2.C2HF3O2/c12-9-6-13-11(14-7-9)15-3-1-8(2-4-15)5-10(16)17;3-2(4,5)1(6)7/h6-8H,1-5H2,(H,16,17);(H,6,7)
InChIKeyFXSNUBQGDVRYDM-UHFFFAOYSA-N
MW353.27 g/mol
LogP1.94
Rot. Bonds3

About 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 66881245) has the molecular formula C13H15F4N3O4 and a molecular weight of 353.27 g/mol. Its IUPAC name is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID66881245
Molecular FormulaC13H15F4N3O4
Molecular Weight353.27 g/mol
Exact Mass353.10
IUPAC Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C11H14FN3O2.C2HF3O2/c12-9-6-13-11(14-7-9)15-3-1-8(2-4-15)5-10(16)17;3-2(4,5)1(6)7/h6-8H,1-5H2,(H,16,17);(H,6,7)
InChIKeyFXSNUBQGDVRYDM-UHFFFAOYSA-N
XLogP1.94
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 66881245) is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FXSNUBQGDVRYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2.C2HF3O2/c12-9-6-13-11(14-7-9)15-3-1-8(2-4-15)5-10(16)17;3-2(4,5)1(6)7/h6-8H,1-5H2,(H,16,17);(H,6,7).
What are the key properties of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 353.27 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66881245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).