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

C13H15F4N3O3 — CID 159169572

IUPAC2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde
SMILESO=C(O)CC1CCN(c2ncc(F)cn2)CC1.O=CC(F)(F)F
InChIInChI=1S/C11H14FN3O2.C2HF3O/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/h6-8H,1-5H2,(H,16,17);1H
InChIKeyKLMWYLOSGNTTCG-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.05
Rot. Bonds3

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

2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 159169572) has the molecular formula C13H15F4N3O3 and a molecular weight of 337.27 g/mol. Its IUPAC name is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde
PubChem CID159169572
Molecular FormulaC13H15F4N3O3
Molecular Weight337.27 g/mol
Exact Mass337.10
IUPAC Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde
SMILESO=C(O)CC1CCN(c2ncc(F)cn2)CC1.O=CC(F)(F)F
InChIInChI=1S/C11H14FN3O2.C2HF3O/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/h6-8H,1-5H2,(H,16,17);1H
InChIKeyKLMWYLOSGNTTCG-UHFFFAOYSA-N
XLogP2.05
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde (CID 159169572) is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde is O=C(O)CC1CCN(c2ncc(F)cn2)CC1.O=CC(F)(F)F.
What is the InChIKey of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is KLMWYLOSGNTTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2.C2HF3O/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/h6-8H,1-5H2,(H,16,17);1H.
What are the key properties of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde?
2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 337.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 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-trifluoroacetaldehyde is sourced from PubChem (CID 159169572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).