fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate

C11H12ClF3N4O2 — CID 87603148

IUPACfluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate
SMILESO=C(OF)C(F)(F)NC1CCN(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C11H12ClF3N4O2/c12-10-16-4-1-8(17-10)19-5-2-7(3-6-19)18-11(13,14)9(20)21-15/h1,4,7,18H,2-3,5-6H2
InChIKeyOZSZKHQREVBNLV-UHFFFAOYSA-N
MW324.69 g/mol
LogP1.71
Rot. Bonds4

About fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate

fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate (PubChem CID 87603148) has the molecular formula C11H12ClF3N4O2 and a molecular weight of 324.69 g/mol. Its IUPAC name is fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate.

Molecular Properties

Compound Namefluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate
PubChem CID87603148
Molecular FormulaC11H12ClF3N4O2
Molecular Weight324.69 g/mol
Exact Mass324.06
IUPAC Namefluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate
SMILESO=C(OF)C(F)(F)NC1CCN(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C11H12ClF3N4O2/c12-10-16-4-1-8(17-10)19-5-2-7(3-6-19)18-11(13,14)9(20)21-15/h1,4,7,18H,2-3,5-6H2
InChIKeyOZSZKHQREVBNLV-UHFFFAOYSA-N
XLogP1.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate 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 fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate?
The IUPAC name of fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate (CID 87603148) is fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate.
What is the SMILES notation for fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate?
The canonical SMILES for fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate is O=C(OF)C(F)(F)NC1CCN(c2ccnc(Cl)n2)CC1.
What is the InChIKey of fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate?
The InChIKey is OZSZKHQREVBNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N4O2/c12-10-16-4-1-8(17-10)19-5-2-7(3-6-19)18-11(13,14)9(20)21-15/h1,4,7,18H,2-3,5-6H2.
What are the key properties of fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate?
fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate has a molecular weight of 324.69 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[[1-(2-chloropyrimidin-4-yl)piperidin-4-yl]amino]-2,2-difluoroacetate is sourced from PubChem (CID 87603148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).