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'}

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Related Compounds

1-(5-bromopyrimidin-2-yl)piperidine-3-carboxylic Acid
CID 2761042
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid
CID 57962475
1-(5-Fluoropyrimidin-2-yl)piperidine-3-carboxylic acid
CID 60137804
1-(5-Fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 60137806
2-(1-Pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 66879902
2-[1-(2-Methylpyrimidin-4-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 66881162
2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 66881245
1-(5-Fluoro-2-pyrimidinyl)-4-piperidinecarbaldehyde
CID 86638747
[2-(1-Pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate
CID 87189155
[2-[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
CID 87189347
1-(5-Fluoropyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 104605913
1-(5-Fluoro-2-pyrimidinyl)-2-methyl-4-piperidinecarboxylic acid
CID 106742541

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).